CID 140505

19241-37-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

182.99095 Da
Monoisotopic Mass

5.0
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

literature stripe

Patent stripe

patents stripe