CID 137321863

N-carbamoyl-3-((5-(2-(dimethylamino)methyl)benzimidazolyl)methylthio)propionamidine

Structural Information

Molecular Formula
C15H22N6OS
SMILES
CN(C)CC1=NC2=C(N1)C=C(C=C2)CSCCC(=N)NC(=O)N
InChI
InChI=1S/C15H22N6OS/c1-21(2)8-14-18-11-4-3-10(7-12(11)19-14)9-23-6-5-13(16)20-15(17)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)(H4,16,17,20,22)
InChIKey
JGQCUQJNUAMYTI-UHFFFAOYSA-N
Compound name
3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propanimidoylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1576 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16488 176.3
[M+Na]+ 357.14682 181.7
[M-H]- 333.15032 178.0
[M+NH4]+ 352.19142 189.5
[M+K]+ 373.12076 177.2
[M+H-H2O]+ 317.15486 167.8
[M+HCOO]- 379.15580 194.1
[M+CH3COO]- 393.17145 219.2
[M+Na-2H]- 355.13227 177.6
[M]+ 334.15705 177.7
[M]- 334.15815 177.7
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.