PubChemLite - 70714-85-1 (C17H15N5O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N)NC(=O)N)N=NC2=CC3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C17H15N5O10S3/c18-9-1-2-12(13(5-9)20-17(19)23)21-22-14-7-11-8(4-16(14)35(30,31)32)3-10(33(24,25)26)6-15(11)34(27,28)29/h1-7H,18H2,(H3,19,20,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

UYJDHSGEGWMTLJ-UHFFFAOYSA-N

Compound name

7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	546.00538	211.7
[M+Na]+	567.98732	213.6
[M-H]-	543.99082	212.7
[M+NH4]+	563.03192	212.9
[M+K]+	583.96126	208.2
[M+H-H2O]+	527.99536	202.9
[M+HCOO]-	589.99630	216.4
[M+CH3COO]-	604.01195	250.0
[M+Na-2H]-	565.97277	241.5
[M]+	544.99755	212.6
[M]-	544.99865	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.00538

211.7

[M+Na]+

567.98732

213.6

[M-H]-

543.99082

212.7

[M+NH4]+

563.03192

212.9

[M+K]+

583.96126

208.2

[M+H-H2O]+

527.99536

202.9

[M+HCOO]-

589.99630

216.4

[M+CH3COO]-

604.01195

250.0

[M+Na-2H]-

565.97277

241.5

[M]+

544.99755

212.6

[M]-

544.99865

212.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

70714-85-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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