CID 657105

3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H8N2O6S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(SC=C2)C(=O)O
InChI
InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
InChIKey
CITCNTPVKZFUAJ-UHFFFAOYSA-N
Compound name
3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.9824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98968 168.1
[M+Na]+ 350.97162 173.7
[M-H]- 326.97512 173.4
[M+NH4]+ 346.01622 181.5
[M+K]+ 366.94556 164.9
[M+H-H2O]+ 310.97966 165.9
[M+HCOO]- 372.98060 182.2
[M+CH3COO]- 386.99625 193.8
[M+Na-2H]- 348.95707 172.9
[M]+ 327.98185 167.9
[M]- 327.98295 167.9
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

No patent data available for this compound.