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

48
Patents

163.04558 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 130.4
[M+Na]+ 186.034798 140.2
[M-H]- 162.038304 136.4
[M+NH4]+ 181.079403 152.8
[M+K]+ 202.008738 137.0
[M+H-H2O]+ 146.042840 124.8
[M+HCOO]- 208.043781 152.5
[M+CH3COO]- 222.059431 182.4
[M+Na-2H]- 184.020246 134.8
[M]+ 163.04503142 132.9
[M]- 163.04612858 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