CID 14801176

82961-52-2

Structural Information

Molecular Formula
C8H9ClS
SMILES
CC1=C(C=CC=C1Cl)SC
InChI
InChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKey
QNMYJMZVOFQIRD-UHFFFAOYSA-N
Compound name
1-chloro-2-methyl-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

169
Patents

172.01135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.018626 129.4
[M+Na]+ 195.000568 140.1
[M-H]- 171.004074 134.1
[M+NH4]+ 190.045173 152.0
[M+K]+ 210.974508 135.8
[M+H-H2O]+ 155.008610 125.6
[M+HCOO]- 217.009551 144.5
[M+CH3COO]- 231.025201 178.4
[M+Na-2H]- 192.986016 133.1
[M]+ 172.01080142 133.8
[M]- 172.01189858 133.8
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