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]+ 311.132476 170.7
[M+Na]+ 333.114418 179.9
[M-H]- 309.117924 175.4
[M+NH4]+ 328.159023 185.6
[M+K]+ 349.088358 172.4
[M+H-H2O]+ 293.122460 162.8
[M+HCOO]- 355.123401 188.4
[M+CH3COO]- 369.139051 181.5
[M+Na-2H]- 331.099866 173.7
[M]+ 310.12465142 172.1
[M]- 310.12574858 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