CID 142386

39842-01-8

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC(=C(C=C1)N=C=S)C
InChI
InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
InChIKey
HOHSBFCSOARUBF-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

428
Patents

163.04558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 130.4
[M+Na]+ 186.03480 140.2
[M-H]- 162.03830 136.4
[M+NH4]+ 181.07940 152.8
[M+K]+ 202.00874 137.0
[M+H-H2O]+ 146.04284 124.8
[M+HCOO]- 208.04378 152.5
[M+CH3COO]- 222.05943 182.4
[M+Na-2H]- 184.02025 134.8
[M]+ 163.04503 132.9
[M]- 163.04613 132.9
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