CID 3022050

Propanimidamide, n-cyano-3-(((2-((dimethylamino)methyl)-1h-benzimidazol-5-yl)methyl)thio)-

Structural Information

Molecular Formula
C15H20N6S
SMILES
CN(C)CC1=NC2=C(N1)C=C(C=C2)CSCCC(=NC#N)N
InChI
InChI=1S/C15H20N6S/c1-21(2)8-15-19-12-4-3-11(7-13(12)20-15)9-22-6-5-14(17)18-10-16/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18)(H,19,20)
InChIKey
DJOMVSVZDIEEQT-UHFFFAOYSA-N
Compound name
N'-cyano-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.147 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15428 178.2
[M+Na]+ 339.13622 186.5
[M-H]- 315.13972 179.9
[M+NH4]+ 334.18082 191.2
[M+K]+ 355.11016 182.0
[M+H-H2O]+ 299.14426 162.6
[M+HCOO]- 361.14520 192.9
[M+CH3COO]- 375.16085 224.5
[M+Na-2H]- 337.12167 178.9
[M]+ 316.14645 176.0
[M]- 316.14755 176.0
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.