CID 456211

100562-53-6

Structural Information

Molecular Formula
C20H22N8
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)CCCCC3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C20H22N8/c21-19(22)11-5-7-13-15(9-11)27-17(25-13)3-1-2-4-18-26-14-8-6-12(20(23)24)10-16(14)28-18/h5-10H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)
InChIKey
SNNSTIDDSQUDDO-UHFFFAOYSA-N
Compound name
2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

374.19675 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20403 183.5
[M+Na]+ 397.18597 191.0
[M-H]- 373.18947 185.9
[M+NH4]+ 392.23057 193.2
[M+K]+ 413.15991 182.7
[M+H-H2O]+ 357.19401 174.3
[M+HCOO]- 419.19495 203.2
[M+CH3COO]- 433.21060 191.6
[M+Na-2H]- 395.17142 187.0
[M]+ 374.19620 180.6
[M]- 374.19730 180.6
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