CID 3038422

P(sub 4)

Structural Information

Molecular Formula
C17H18N4S
SMILES
CCC1=NC2=C(N1)C=C(C=C2)NC(=S)NC3=CC=C(C=C3)C
InChI
InChI=1S/C17H18N4S/c1-3-16-20-14-9-8-13(10-15(14)21-16)19-17(22)18-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKey
PHCXWAZTDWZKSZ-UHFFFAOYSA-N
Compound name
1-(2-ethyl-3H-benzimidazol-5-yl)-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

310.1252 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13248 170.7
[M+Na]+ 333.11442 179.9
[M-H]- 309.11792 175.4
[M+NH4]+ 328.15902 185.6
[M+K]+ 349.08836 172.4
[M+H-H2O]+ 293.12246 162.8
[M+HCOO]- 355.12340 188.4
[M+CH3COO]- 369.13905 181.5
[M+Na-2H]- 331.09987 173.7
[M]+ 310.12465 172.1
[M]- 310.12575 172.1
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