CID 2757973

3460-55-7

Structural Information

Molecular Formula
C8H7N3S
SMILES
C1=CC(=CC=C1C#N)NC(=S)N
InChI
InChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKey
LFMJROANUIRGBS-UHFFFAOYSA-N
Compound name
(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

177.03607 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04335 144.3
[M+Na]+ 200.02529 153.6
[M-H]- 176.02879 147.7
[M+NH4]+ 195.06989 162.1
[M+K]+ 215.99923 150.1
[M+H-H2O]+ 160.03333 131.8
[M+HCOO]- 222.03427 160.5
[M+CH3COO]- 236.04992 195.0
[M+Na-2H]- 198.01074 146.7
[M]+ 177.03552 137.4
[M]- 177.03662 137.4
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