PubChemLite - Nsc661217 (C21H13ClN6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(C=CC=N3)C4=C2N=NC(=N4)N/N=C/C5=CC=C(C=C5)Cl

InChI

InChI=1S/C21H13ClN6/c22-14-9-7-13(8-10-14)12-24-27-21-25-19-17-6-3-11-23-18(17)15-4-1-2-5-16(15)20(19)26-28-21/h1-12H,(H,25,27,28)/b24-12+

InChIKey

DVYDFEGMWUWDTF-WYMPLXKRSA-N

Compound name

N-[(E)-(4-chlorophenyl)methylideneamino]-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaen-5-amine

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]+	385.09630	188.1
[M+Na]+	407.07824	199.7
[M-H]-	383.08174	193.1
[M+NH4]+	402.12284	197.6
[M+K]+	423.05218	189.8
[M+H-H2O]+	367.08628	174.8
[M+HCOO]-	429.08722	203.5
[M+CH3COO]-	443.10287	197.4
[M+Na-2H]-	405.06369	200.8
[M]+	384.08847	192.1
[M]-	384.08957	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.09630

188.1

[M+Na]+

407.07824

199.7

[M-H]-

383.08174

193.1

[M+NH4]+

402.12284

197.6

[M+K]+

423.05218

189.8

[M+H-H2O]+

367.08628

174.8

[M+HCOO]-

429.08722

203.5

[M+CH3COO]-

443.10287

197.4

[M+Na-2H]-

405.06369

200.8

[M]+

384.08847

192.1

[M]-

384.08957

192.1

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

Nsc661217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe