CID 69434

3-chloropropyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C10H13ClO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCCl
InChI
InChI=1S/C10H13ClO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3
InChIKey
NQCQVNHLNXCSPY-UHFFFAOYSA-N
Compound name
3-chloropropyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

132
Patents

248.02739 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03467 149.7
[M+Na]+ 271.01661 159.1
[M-H]- 247.02011 153.9
[M+NH4]+ 266.06121 168.7
[M+K]+ 286.99055 154.8
[M+H-H2O]+ 231.02465 145.0
[M+HCOO]- 293.02559 163.7
[M+CH3COO]- 307.04124 187.8
[M+Na-2H]- 269.00206 153.8
[M]+ 248.02684 156.8
[M]- 248.02794 156.8
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