Einecs 277-377-5 (C23H19N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)NC(=O)C

InChI

InChI=1S/C23H19N3O6S/c1-11-7-8-13(9-16(11)25-12(2)27)26-17-10-18(33(30,31)32)21(24)20-19(17)22(28)14-5-3-4-6-15(14)23(20)29/h3-10,26H,24H2,1-2H3,(H,25,27)(H,30,31,32)

InChIKey

VZGFNDJGSOQWRP-UHFFFAOYSA-N

Compound name

4-(3-acetamido-4-methylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic 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]+	466.106736	204.7
[M+Na]+	488.088678	211.9
[M-H]-	464.092184	211.2
[M+NH4]+	483.133283	213.3
[M+K]+	504.062618	207.3
[M+H-H2O]+	448.096720	196.2
[M+HCOO]-	510.097661	218.2
[M+CH3COO]-	524.113311	242.4
[M+Na-2H]-	486.074126	208.3
[M]+	465.09891142	207.5
[M]-	465.10000858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.106736

204.7

[M+Na]+

488.088678

211.9

[M-H]-

464.092184

211.2

[M+NH4]+

483.133283

213.3

[M+K]+

504.062618

207.3

[M+H-H2O]+

448.096720

196.2

[M+HCOO]-

510.097661

218.2

[M+CH3COO]-

524.113311

242.4

[M+Na-2H]-

486.074126

208.3

[M]+

465.09891142

207.5

[M]-

465.10000858

207.5

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

Einecs 277-377-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe