CID 16767659

926260-38-0

Structural Information

Molecular Formula
C11H13NO4S
SMILES
CN(C)S(=O)(=O)C1=CC=C(C=C1)/C=C/C(=O)O
InChI
InChI=1S/C11H13NO4S/c1-12(2)17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)/b8-5+
InChIKey
BOVKAMOMPROOMA-VMPITWQZSA-N
Compound name
(E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

255.05653 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06381 153.8
[M+Na]+ 278.04575 160.9
[M-H]- 254.04925 157.6
[M+NH4]+ 273.09035 170.7
[M+K]+ 294.01969 158.4
[M+H-H2O]+ 238.05379 147.6
[M+HCOO]- 300.05473 171.3
[M+CH3COO]- 314.07038 193.4
[M+Na-2H]- 276.03120 156.3
[M]+ 255.05598 157.2
[M]- 255.05708 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