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

137
Patents

182.99095 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 133.0
[M+Na]+ 205.98017 143.8
[M-H]- 181.98367 138.9
[M+NH4]+ 201.02477 155.3
[M+K]+ 221.95411 138.9
[M+H-H2O]+ 165.98821 128.4
[M+HCOO]- 227.98915 150.8
[M+CH3COO]- 242.00480 183.2
[M+Na-2H]- 203.96562 137.2
[M]+ 182.99040 136.9
[M]- 182.99150 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