CID 140499

2,5-dimethylphenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

163.04558 Da
Monoisotopic Mass

4.1
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

literature stripe

Patent stripe

patents stripe