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

91
Patents

163.04558 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 131.1
[M+Na]+ 186.03480 140.0
[M-H]- 162.03830 136.7
[M+NH4]+ 181.07940 153.1
[M+K]+ 202.00874 136.7
[M+H-H2O]+ 146.04284 125.2
[M+HCOO]- 208.04378 153.2
[M+CH3COO]- 222.05943 181.4
[M+Na-2H]- 184.02025 136.1
[M]+ 163.04503 133.2
[M]- 163.04613 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