CID 1079026

312274-98-9

Structural Information

Molecular Formula
C14H12BrNO5S
SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C14H12BrNO5S/c1-21-12-7-2-9(14(17)18)8-13(12)22(19,20)16-11-5-3-10(15)4-6-11/h2-8,16H,1H3,(H,17,18)
InChIKey
MSNNECLBCSCZBO-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)sulfamoyl]-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.96198 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.969256 166.6
[M+Na]+ 407.951198 177.1
[M-H]- 383.954704 174.7
[M+NH4]+ 402.995803 181.3
[M+K]+ 423.925138 164.9
[M+H-H2O]+ 367.959240 165.0
[M+HCOO]- 429.960181 181.8
[M+CH3COO]- 443.975831 209.8
[M+Na-2H]- 405.936646 171.7
[M]+ 384.96143142 188.4
[M]- 384.96252858 188.4
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.