CID 76699

3226-37-7

Structural Information

Molecular Formula
C7H4ClNS
SMILES
C1=CC(=CC=C1SC#N)Cl
InChI
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)10-5-9/h1-4H
InChIKey
AUQXBIOKBXZSPG-UHFFFAOYSA-N
Compound name
(4-chlorophenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

168.9753 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.98258 126.4
[M+Na]+ 191.96452 140.3
[M+NH4]+ 187.00912 133.5
[M+K]+ 207.93846 128.2
[M-H]- 167.96802 122.7
[M+Na-2H]- 189.94997 132.1
[M]+ 168.97475 127.4
[M]- 168.97585 127.4
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