CID 737135

3-amino-1-benzylthiourea

Structural Information

Molecular Formula
C8H11N3S
SMILES
C1=CC=C(C=C1)CNC(=S)NN
InChI
InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKey
ZTRUHAVBRPABTK-UHFFFAOYSA-N
Compound name
1-amino-3-benzylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

213
Patents

181.06737 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.074646 136.4
[M+Na]+ 204.056588 142.0
[M-H]- 180.060094 139.4
[M+NH4]+ 199.101193 155.5
[M+K]+ 220.030528 138.3
[M+H-H2O]+ 164.064630 129.6
[M+HCOO]- 226.065571 157.3
[M+CH3COO]- 240.081221 184.9
[M+Na-2H]- 202.042036 140.8
[M]+ 181.06682142 133.2
[M]- 181.06791858 133.2
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