CID 29796

Benzimidazole, 1-(3-(dimethylamino)propyl)-2-(2-morpholinoethyl)-5-nitro-, hydrochloride

Structural Information

Molecular Formula
C18H27N5O3
SMILES
CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCOCC3
InChI
InChI=1S/C18H27N5O3/c1-20(2)7-3-8-22-17-5-4-15(23(24)25)14-16(17)19-18(22)6-9-21-10-12-26-13-11-21/h4-5,14H,3,6-13H2,1-2H3
InChIKey
XDQRQHQVEOAAEK-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[2-(2-morpholin-4-ylethyl)-5-nitrobenzimidazol-1-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2114 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.21868 186.9
[M+Na]+ 384.20062 190.7
[M-H]- 360.20412 191.8
[M+NH4]+ 379.24522 196.0
[M+K]+ 400.17456 184.3
[M+H-H2O]+ 344.20866 180.4
[M+HCOO]- 406.20960 205.2
[M+CH3COO]- 420.22525 215.8
[M+Na-2H]- 382.18607 191.6
[M]+ 361.21085 187.4
[M]- 361.21195 187.4
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

No patent data available for this compound.