CID 135650

Babie

Structural Information

Molecular Formula
C18H18N8
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)CCC3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C18H18N8/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16/h1-4,7-8H,5-6H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)
InChIKey
KIYLEUCIWFUYOC-UHFFFAOYSA-N
Compound name
2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

174
Patents

346.16544 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17272 175.4
[M+Na]+ 369.15466 183.9
[M-H]- 345.15816 178.2
[M+NH4]+ 364.19926 186.3
[M+K]+ 385.12860 175.9
[M+H-H2O]+ 329.16270 166.6
[M+HCOO]- 391.16364 195.8
[M+CH3COO]- 405.17929 184.4
[M+Na-2H]- 367.14011 179.8
[M]+ 346.16489 172.0
[M]- 346.16599 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe