CID 140132

2-methylbenzyl isothiocyanate

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC=CC=C1CN=C=S
InChI
InChI=1S/C9H9NS/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3
InChIKey
DOOUOZZRRNTUCQ-UHFFFAOYSA-N
Compound name
1-(isothiocyanatomethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

163.04558 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 131.1
[M+Na]+ 186.034798 140.0
[M-H]- 162.038304 136.7
[M+NH4]+ 181.079403 153.1
[M+K]+ 202.008738 136.7
[M+H-H2O]+ 146.042840 125.2
[M+HCOO]- 208.043781 153.2
[M+CH3COO]- 222.059431 181.4
[M+Na-2H]- 184.020246 136.1
[M]+ 163.04503142 133.2
[M]- 163.04612858 133.2
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