CID 6415467

69494-21-9

Structural Information

Molecular Formula
C14H7N3O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=NNN=C4C(=C3)S(=O)(=O)O
InChI
InChI=1S/C14H7N3O5S/c18-13-6-3-1-2-4-7(6)14(19)10-8(13)5-9(23(20,21)22)11-12(10)16-17-15-11/h1-5H,(H,15,16,17)(H,20,21,22)
InChIKey
YDCWBUDKVKLHLT-UHFFFAOYSA-N
Compound name
6,11-dioxo-2H-naphtho[2,3-e]benzotriazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.01065 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01793 171.6
[M+Na]+ 351.99987 185.0
[M-H]- 328.00337 173.2
[M+NH4]+ 347.04447 185.9
[M+K]+ 367.97381 178.9
[M+H-H2O]+ 312.00791 165.8
[M+HCOO]- 374.00885 182.7
[M+CH3COO]- 388.02450 182.6
[M+Na-2H]- 349.98532 178.4
[M]+ 329.01010 176.9
[M]- 329.01120 176.9
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.