CID 737132

3-amino-1-(4-methylphenyl)thiourea

Structural Information

Molecular Formula
C8H11N3S
SMILES
CC1=CC=C(C=C1)NC(=S)NN
InChI
InChI=1S/C8H11N3S/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKey
IEAWRKQVDLFINI-UHFFFAOYSA-N
Compound name
1-amino-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

66
Patents

181.06737 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.074646 136.8
[M+Na]+ 204.056588 143.3
[M-H]- 180.060094 140.2
[M+NH4]+ 199.101193 156.2
[M+K]+ 220.030528 139.7
[M+H-H2O]+ 164.064630 130.3
[M+HCOO]- 226.065571 157.6
[M+CH3COO]- 240.081221 186.0
[M+Na-2H]- 202.042036 140.5
[M]+ 181.06682142 134.0
[M]- 181.06791858 134.0
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