CID 3036238

2-phenethyl-3-thiosemicarbazide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

195.08302 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 142.0
[M+Na]+ 218.07224 147.1
[M-H]- 194.07574 145.7
[M+NH4]+ 213.11684 160.8
[M+K]+ 234.04618 144.3
[M+H-H2O]+ 178.08028 134.7
[M+HCOO]- 240.08122 162.3
[M+CH3COO]- 254.09687 191.3
[M+Na-2H]- 216.05769 144.1
[M]+ 195.08247 139.4
[M]- 195.08357 139.4
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