CID 90021

23165-53-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

283
Patents

182.99095 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 135.8
[M+Na]+ 205.98017 150.3
[M+NH4]+ 201.02477 146.0
[M+K]+ 221.95411 139.8
[M-H]- 181.98367 139.8
[M+Na-2H]- 203.96562 143.6
[M]+ 182.99040 139.9
[M]- 182.99150 139.9
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