CID 2305793

3-amino-1-(2-phenylethyl)thiourea

Structural Information

Molecular Formula
C9H13N3S
SMILES
C1=CC=C(C=C1)CCNC(=S)NN
InChI
InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
InChIKey
OBHWDZDVKIOZLQ-UHFFFAOYSA-N
Compound name
1-amino-3-(2-phenylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

15
Patents

195.08302 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 140.7
[M+Na]+ 218.07224 145.9
[M-H]- 194.07574 143.5
[M+NH4]+ 213.11684 159.2
[M+K]+ 234.04618 142.0
[M+H-H2O]+ 178.08028 133.7
[M+HCOO]- 240.08122 161.2
[M+CH3COO]- 254.09687 187.9
[M+Na-2H]- 216.05769 144.6
[M]+ 195.08247 137.9
[M]- 195.08357 137.9
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