CID 13656994

1h-benzimidazole, 2-((hexahydro-4-methyl-1h-1,4-diazepin-1-yl)methyl)-1-(2-(2-propynyloxy)ethyl)-, (e)-2-butenedioate (2:3)

Structural Information

Molecular Formula
C19H26N4O
SMILES
CN1CCCN(CC1)CC2=NC3=CC=CC=C3N2CCOCC#C
InChI
InChI=1S/C19H26N4O/c1-3-14-24-15-13-23-18-8-5-4-7-17(18)20-19(23)16-22-10-6-9-21(2)11-12-22/h1,4-5,7-8H,6,9-16H2,2H3
InChIKey
HQLBCQRRGNJDLS-UHFFFAOYSA-N
Compound name
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-prop-2-ynoxyethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

326.21066 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21794 171.7
[M+Na]+ 349.19988 179.3
[M-H]- 325.20338 171.3
[M+NH4]+ 344.24448 180.4
[M+K]+ 365.17382 174.9
[M+H-H2O]+ 309.20792 153.8
[M+HCOO]- 371.20886 181.2
[M+CH3COO]- 385.22451 178.4
[M+Na-2H]- 347.18533 171.8
[M]+ 326.21011 164.4
[M]- 326.21121 164.4
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

patents stripe