CID 211318

3-(butylamino)-4-chloro-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C11H15ClN2O4S
SMILES
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)Cl
InChI
InChI=1S/C11H15ClN2O4S/c1-2-3-4-14-8-5-7(11(15)16)6-9(10(8)12)19(13,17)18/h5-6,14H,2-4H2,1H3,(H,15,16)(H2,13,17,18)
InChIKey
CNBZFYQGTRTWSM-UHFFFAOYSA-N
Compound name
3-(butylamino)-4-chloro-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

306.0441 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05138 164.1
[M+Na]+ 329.03332 171.8
[M-H]- 305.03682 166.3
[M+NH4]+ 324.07792 179.0
[M+K]+ 345.00726 166.5
[M+H-H2O]+ 289.04136 159.0
[M+HCOO]- 351.04230 176.6
[M+CH3COO]- 365.05795 202.6
[M+Na-2H]- 327.01877 165.1
[M]+ 306.04355 167.9
[M]- 306.04465 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

No literature data available for this compound.

Patent stripe

patents stripe