CID 712130

3-amino-1-[(4-methoxyphenyl)methyl]thiourea

Structural Information

Molecular Formula
C9H13N3OS
SMILES
COC1=CC=C(C=C1)CNC(=S)NN
InChI
InChI=1S/C9H13N3OS/c1-13-8-4-2-7(3-5-8)6-11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14)
InChIKey
RJYHJXVBSQAYNL-UHFFFAOYSA-N
Compound name
1-amino-3-[(4-methoxyphenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

22
Patents

211.07793 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08521 144.3
[M+Na]+ 234.06715 150.2
[M-H]- 210.07065 147.4
[M+NH4]+ 229.11175 162.4
[M+K]+ 250.04109 146.8
[M+H-H2O]+ 194.07519 137.3
[M+HCOO]- 256.07613 165.0
[M+CH3COO]- 270.09178 191.2
[M+Na-2H]- 232.05260 147.6
[M]+ 211.07738 143.2
[M]- 211.07848 143.2
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