CID 20572456

72102-76-2

Structural Information

Molecular Formula
C16H12N4O3S
SMILES
C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC=C(C=C4)N)S(=O)(=O)O
InChI
InChI=1S/C16H12N4O3S/c17-10-5-7-11(8-6-10)20-18-14-9-15(24(21,22)23)12-3-1-2-4-13(12)16(14)19-20/h1-9H,17H2,(H,21,22,23)
InChIKey
GXAXDSUWAMGLSF-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.06302 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07030 176.6
[M+Na]+ 363.05224 189.2
[M-H]- 339.05574 181.4
[M+NH4]+ 358.09684 189.6
[M+K]+ 379.02618 182.4
[M+H-H2O]+ 323.06028 169.1
[M+HCOO]- 385.06122 191.5
[M+CH3COO]- 399.07687 187.7
[M+Na-2H]- 361.03769 183.1
[M]+ 340.06247 180.8
[M]- 340.06357 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe