CID 2781094

1-phenyl-3-thiosemicarbazide

Structural Information

Molecular Formula
C7H9N3S
SMILES
C1=CC=C(C=C1)NNC(=S)N
InChI
InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
InChIKey
JDXKTOBMLZLCSB-UHFFFAOYSA-N
Compound name
anilinothiourea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

800
Patents

167.05171 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.05899 131.8
[M+Na]+ 190.04093 137.8
[M-H]- 166.04443 134.9
[M+NH4]+ 185.08553 151.4
[M+K]+ 206.01487 134.3
[M+H-H2O]+ 150.04897 125.2
[M+HCOO]- 212.04991 153.0
[M+CH3COO]- 226.06556 182.5
[M+Na-2H]- 188.02638 136.7
[M]+ 167.05116 128.3
[M]- 167.05226 128.3
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