CID 3249363

2-bromoethyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C9H11BrO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCBr
InChI
InChI=1S/C9H11BrO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKey
LTMNMMFAYJZNTC-UHFFFAOYSA-N
Compound name
2-bromoethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

277.96124 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.96852 142.5
[M+Na]+ 300.95046 155.1
[M-H]- 276.95396 149.4
[M+NH4]+ 295.99506 163.2
[M+K]+ 316.92440 143.7
[M+H-H2O]+ 260.95850 143.1
[M+HCOO]- 322.95944 159.3
[M+CH3COO]- 336.97509 191.0
[M+Na-2H]- 298.93591 149.4
[M]+ 277.96069 165.8
[M]- 277.96179 165.8
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