CID 3034624

20062-64-0

Structural Information

Molecular Formula
C12H13N5S
SMILES
C1=CC=C(C=C1)CN2C=CN=C2C=NNC(=S)N
InChI
InChI=1S/C12H13N5S/c13-12(18)16-15-8-11-14-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,13,16,18)
InChIKey
VAEPVBDBLDGKLQ-UHFFFAOYSA-N
Compound name
[(1-benzylimidazol-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08917 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09645 156.6
[M+Na]+ 282.07839 164.0
[M-H]- 258.08189 162.0
[M+NH4]+ 277.12299 172.6
[M+K]+ 298.05233 159.1
[M+H-H2O]+ 242.08643 147.6
[M+HCOO]- 304.08737 178.1
[M+CH3COO]- 318.10302 200.7
[M+Na-2H]- 280.06384 159.6
[M]+ 259.08862 156.2
[M]- 259.08972 156.2
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

No patent data available for this compound.