CID 2387

Babim

Structural Information

Molecular Formula
C17H16N8
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
QZKOOEFIMWKZPK-UHFFFAOYSA-N
Compound name
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

37
References

499
Patents

332.14978 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15706 171.4
[M+Na]+ 355.13900 180.3
[M-H]- 331.14250 174.3
[M+NH4]+ 350.18360 182.8
[M+K]+ 371.11294 172.5
[M+H-H2O]+ 315.14704 162.7
[M+HCOO]- 377.14798 192.1
[M+CH3COO]- 391.16363 180.8
[M+Na-2H]- 353.12445 176.2
[M]+ 332.14923 167.6
[M]- 332.15033 167.6
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