CID 44151564

72102-77-3

Structural Information

Molecular Formula
C16H10N4O5S
SMILES
C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C16H10N4O5S/c21-20(22)11-7-5-10(6-8-11)19-17-14-9-15(26(23,24)25)12-3-1-2-4-13(12)16(14)18-19/h1-9H,(H,23,24,25)
InChIKey
ILHMFFWWXHDNMI-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0372 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.04448 179.9
[M+Na]+ 393.02642 189.7
[M-H]- 369.02992 185.0
[M+NH4]+ 388.07102 190.4
[M+K]+ 409.00036 180.0
[M+H-H2O]+ 353.03446 176.1
[M+HCOO]- 415.03540 194.8
[M+CH3COO]- 429.05105 203.8
[M+Na-2H]- 391.01187 189.9
[M]+ 370.03665 182.9
[M]- 370.03775 182.9
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

No patent data available for this compound.