CID 140500

4-isothiocyanato-1,2-dimethylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

163.04558 Da
Monoisotopic Mass

4.6
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

No literature data available for this compound.

Patent stripe

patents stripe