CID 12613736

115029-02-2

Structural Information

Molecular Formula
C6H5N3O3S
SMILES
C1=CC(=CC=C1N=[N+]=[N-])S(=O)(=O)O
InChI
InChI=1S/C6H5N3O3S/c7-9-8-5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKey
ZKZNWRUUTQNYTH-UHFFFAOYSA-N
Compound name
4-azidobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

247
Patents

199.00516 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.012436 134.4
[M+Na]+ 221.994378 142.5
[M-H]- 197.997884 140.0
[M+NH4]+ 217.038983 153.2
[M+K]+ 237.968318 135.2
[M+H-H2O]+ 182.002420 132.5
[M+HCOO]- 244.003361 159.0
[M+CH3COO]- 258.019011 178.7
[M+Na-2H]- 219.979826 144.6
[M]+ 199.00461142 133.2
[M]- 199.00570858 133.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe