CID 29519

5-chloro-2-methylphenyl isothiocyanate

Structural Information

Molecular Formula
C8H6ClNS
SMILES
CC1=C(C=C(C=C1)Cl)N=C=S
InChI
InChI=1S/C8H6ClNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
InChIKey
VDBDGAPNWNWUSA-UHFFFAOYSA-N
Compound name
4-chloro-2-isothiocyanato-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

150
Patents

182.99095 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.998226 133.0
[M+Na]+ 205.980168 143.8
[M-H]- 181.983674 138.9
[M+NH4]+ 201.024773 155.3
[M+K]+ 221.954108 138.9
[M+H-H2O]+ 165.988210 128.4
[M+HCOO]- 227.989151 150.8
[M+CH3COO]- 242.004801 183.2
[M+Na-2H]- 203.965616 137.2
[M]+ 182.99040142 136.9
[M]- 182.99149858 136.9
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