CID 76336

2987-46-4

Structural Information

Molecular Formula
C7H6N2S
SMILES
C1=CC(=CC=C1N)SC#N
InChI
InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2
InChIKey
NJYFRQQXXXRJHK-UHFFFAOYSA-N
Compound name
(4-aminophenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

7417
Patents

150.02516 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03244 127.3
[M+Na]+ 173.01438 138.9
[M+NH4]+ 168.05898 133.4
[M+K]+ 188.98832 128.0
[M-H]- 149.01788 123.4
[M+Na-2H]- 170.99983 132.0
[M]+ 150.02461 127.4
[M]- 150.02571 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