CID 591125

[(4-amino-3-chlorophenyl)sulfanyl]formonitrile

Structural Information

Molecular Formula
C7H5ClN2S
SMILES
C1=CC(=C(C=C1SC#N)Cl)N
InChI
InChI=1S/C7H5ClN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
InChIKey
TZBOJMWJGHBCEV-UHFFFAOYSA-N
Compound name
(4-amino-3-chlorophenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

183.98619 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99347 139.7
[M+Na]+ 206.97541 151.9
[M-H]- 182.97891 143.9
[M+NH4]+ 202.02001 159.0
[M+K]+ 222.94935 147.0
[M+H-H2O]+ 166.98345 129.1
[M+HCOO]- 228.98439 152.3
[M+CH3COO]- 243.00004 192.9
[M+Na-2H]- 204.96086 142.7
[M]+ 183.98564 136.7
[M]- 183.98674 136.7
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