CID 13410823

7761-76-4

Structural Information

Molecular Formula
C10H12O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CC2
InChI
InChI=1S/C10H12O3S/c1-8-2-6-10(7-3-8)14(11,12)13-9-4-5-9/h2-3,6-7,9H,4-5H2,1H3
InChIKey
GKALFOPMXMTAQF-UHFFFAOYSA-N
Compound name
cyclopropyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

212.05072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.057996 141.0
[M+Na]+ 235.039938 151.2
[M-H]- 211.043444 149.0
[M+NH4]+ 230.084543 155.5
[M+K]+ 251.013878 148.1
[M+H-H2O]+ 195.047980 134.7
[M+HCOO]- 257.048921 160.0
[M+CH3COO]- 271.064571 185.8
[M+Na-2H]- 233.025386 146.0
[M]+ 212.05017142 147.1
[M]- 212.05126858 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe