CID 44147352

82199-09-5

Structural Information

Molecular Formula
C15H14N3O7S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC(=O)C2=CC=C(C=C2)[N+]#N
InChI
InChI=1S/C15H13N3O7S2/c16-18-12-6-4-11(5-7-12)15(19)17-13-2-1-3-14(10-13)26(20,21)9-8-25-27(22,23)24/h1-7,10H,8-9H2,(H-,17,19,22,23,24)/p+1
InChIKey
BUIUOWWDLHPQCU-UHFFFAOYSA-O
Compound name
4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]benzenediazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

412.0273 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.03458 208.4
[M+Na]+ 435.01652 215.2
[M-H]- 411.02002 213.6
[M+NH4]+ 430.06112 216.0
[M+K]+ 450.99046 206.6
[M+H-H2O]+ 395.02456 195.9
[M+HCOO]- 457.02550 217.4
[M+CH3COO]- 471.04115 219.9
[M+Na-2H]- 433.00197 214.1
[M]+ 412.02675 205.9
[M]- 412.02785 205.9
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.