CID 111728

Einecs 272-658-9

Structural Information

Molecular Formula
C12H14N4OS
SMILES
CN1C=CN=C1SCNC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H14N4OS/c1-16-8-7-13-12(16)18-9-14-11(17)15-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,14,15,17)
InChIKey
QXCZFWVPQNGGCS-UHFFFAOYSA-N
Compound name
1-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

262.08884 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.096116 157.3
[M+Na]+ 285.078058 164.6
[M-H]- 261.081564 161.9
[M+NH4]+ 280.122663 173.1
[M+K]+ 301.051998 160.5
[M+H-H2O]+ 245.086100 148.8
[M+HCOO]- 307.087041 177.0
[M+CH3COO]- 321.102691 196.6
[M+Na-2H]- 283.063506 160.3
[M]+ 262.08829142 158.8
[M]- 262.08938858 158.8
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.