CID 611819

10252-68-3

Structural Information

Molecular Formula
C11H15NO4S
SMILES
CC(C)CNS(=O)(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H15NO4S/c1-8(2)7-12-17(15,16)10-5-3-9(4-6-10)11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
InChIKey
VKGRSBHIZXZUIB-UHFFFAOYSA-N
Compound name
4-(2-methylpropylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

257.07217 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07945 154.9
[M+Na]+ 280.06139 161.1
[M-H]- 256.06489 157.2
[M+NH4]+ 275.10599 171.0
[M+K]+ 296.03533 158.4
[M+H-H2O]+ 240.06943 148.8
[M+HCOO]- 302.07037 170.7
[M+CH3COO]- 316.08602 192.5
[M+Na-2H]- 278.04684 157.0
[M]+ 257.07162 157.2
[M]- 257.07272 157.2
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