CID 3061164

78772-41-5

Structural Information

Molecular Formula
C17H19N5S
SMILES
CC1=CC=CC=C1NC(=S)NNCCC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C17H19N5S/c1-12-6-2-3-7-13(12)21-17(23)22-18-11-10-16-19-14-8-4-5-9-15(14)20-16/h2-9,18H,10-11H2,1H3,(H,19,20)(H2,21,22,23)
InChIKey
KZSRBZAPQQHVGC-UHFFFAOYSA-N
Compound name
1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1361 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.143376 171.0
[M+Na]+ 348.125318 178.4
[M-H]- 324.128824 175.2
[M+NH4]+ 343.169923 184.6
[M+K]+ 364.099258 170.9
[M+H-H2O]+ 308.133360 162.6
[M+HCOO]- 370.134301 189.8
[M+CH3COO]- 384.149951 181.0
[M+Na-2H]- 346.110766 176.0
[M]+ 325.13555142 171.4
[M]- 325.13664858 171.4
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.