CID 3061167

78772-50-6

Structural Information

Molecular Formula
C12H17N5S
SMILES
CCNC(=S)NNCCC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C12H17N5S/c1-2-13-12(18)17-14-8-7-11-15-9-5-3-4-6-10(9)16-11/h3-6,14H,2,7-8H2,1H3,(H,15,16)(H2,13,17,18)
InChIKey
JBIRHWVDDDDBCJ-UHFFFAOYSA-N
Compound name
1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.12045 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12773 155.4
[M+Na]+ 286.10967 162.5
[M-H]- 262.11317 156.2
[M+NH4]+ 281.15427 171.6
[M+K]+ 302.08361 156.9
[M+H-H2O]+ 246.11771 147.7
[M+HCOO]- 308.11865 174.1
[M+CH3COO]- 322.13430 198.8
[M+Na-2H]- 284.09512 160.6
[M]+ 263.11990 155.8
[M]- 263.12100 155.8
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.