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]+ 385.96926 166.6
[M+Na]+ 407.95120 177.1
[M-H]- 383.95470 174.7
[M+NH4]+ 402.99580 181.3
[M+K]+ 423.92514 164.9
[M+H-H2O]+ 367.95924 165.0
[M+HCOO]- 429.96018 181.8
[M+CH3COO]- 443.97583 209.8
[M+Na-2H]- 405.93665 171.7
[M]+ 384.96143 188.4
[M]- 384.96253 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.