CID 13755672

4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

Structural Information

Molecular Formula
C16H23N3O4
SMILES
CN1C2=C(C=C(C=C2)N(CCO)CCO)N=C1CCCC(=O)O
InChI
InChI=1S/C16H23N3O4/c1-18-14-6-5-12(19(7-9-20)8-10-21)11-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)
InChIKey
XQMDIDKYVZPCNV-UHFFFAOYSA-N
Compound name
4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

321.16885 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.17613 175.3
[M+Na]+ 344.15807 182.0
[M-H]- 320.16157 174.9
[M+NH4]+ 339.20267 188.3
[M+K]+ 360.13201 178.6
[M+H-H2O]+ 304.16611 167.4
[M+HCOO]- 366.16705 193.9
[M+CH3COO]- 380.18270 207.6
[M+Na-2H]- 342.14352 176.8
[M]+ 321.16830 180.2
[M]- 321.16940 180.2
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