CID 19737519

Schembl9442072

Structural Information

Molecular Formula
C10H12O3S
SMILES
CC(=C)CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C10H12O3S/c1-8(2)7-9-3-5-10(6-4-9)14(11,12)13/h3-6H,1,7H2,2H3,(H,11,12,13)
InChIKey
QWDTYFRBZLNSLN-UHFFFAOYSA-N
Compound name
4-(2-methylprop-2-enyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

212.05072 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.057996 143.2
[M+Na]+ 235.039938 151.4
[M-H]- 211.043444 145.9
[M+NH4]+ 230.084543 161.8
[M+K]+ 251.013878 147.9
[M+H-H2O]+ 195.047980 138.0
[M+HCOO]- 257.048921 159.2
[M+CH3COO]- 271.064571 181.4
[M+Na-2H]- 233.025386 146.1
[M]+ 212.05017142 145.2
[M]- 212.05126858 145.2
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