CID 71650841

1077628-67-1

Structural Information

Molecular Formula
C12H14N4OS
SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)NC(=S)N)OC
InChI
InChI=1S/C12H14N4OS/c1-8-6-16(7-14-8)10-4-3-9(15-12(13)18)5-11(10)17-2/h3-7H,1-2H3,(H3,13,15,18)
InChIKey
DBBHFNSGUAJVTQ-UHFFFAOYSA-N
Compound name
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

262.08884 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.096116 158.4
[M+Na]+ 285.078058 167.3
[M-H]- 261.081564 163.1
[M+NH4]+ 280.122663 174.4
[M+K]+ 301.051998 162.7
[M+H-H2O]+ 245.086100 150.4
[M+HCOO]- 307.087041 177.3
[M+CH3COO]- 321.102691 199.1
[M+Na-2H]- 283.063506 158.8
[M]+ 262.08829142 159.8
[M]- 262.08938858 159.8
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

patents stripe