CID 2757973

(4-cyanophenyl)thiourea

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

163
Patents

177.03607 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.043346 144.3
[M+Na]+ 200.025288 153.6
[M-H]- 176.028794 147.7
[M+NH4]+ 195.069893 162.1
[M+K]+ 215.999228 150.1
[M+H-H2O]+ 160.033330 131.8
[M+HCOO]- 222.034271 160.5
[M+CH3COO]- 236.049921 195.0
[M+Na-2H]- 198.010736 146.7
[M]+ 177.03552142 137.4
[M]- 177.03661858 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