CID 4191462

13153-00-9

Structural Information

Molecular Formula
C9H11N3OS
SMILES
CC(=O)NNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C9H11N3OS/c1-7(13)11-12-9(14)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)(H2,10,12,14)
InChIKey
CCUVLDJKNQKTJS-UHFFFAOYSA-N
Compound name
1-acetamido-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

209.06229 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.069566 144.8
[M+Na]+ 232.051508 149.9
[M-H]- 208.055014 148.2
[M+NH4]+ 227.096113 162.9
[M+K]+ 248.025448 146.8
[M+H-H2O]+ 192.059550 137.7
[M+HCOO]- 254.060491 165.3
[M+CH3COO]- 268.076141 189.3
[M+Na-2H]- 230.036956 148.6
[M]+ 209.06174142 142.8
[M]- 209.06283858 142.8
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