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

138
Patents

321.16885 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.176126 175.3
[M+Na]+ 344.158068 182.0
[M-H]- 320.161574 174.9
[M+NH4]+ 339.202673 188.3
[M+K]+ 360.132008 178.6
[M+H-H2O]+ 304.166110 167.4
[M+HCOO]- 366.167051 193.9
[M+CH3COO]- 380.182701 207.6
[M+Na-2H]- 342.143516 176.8
[M]+ 321.16830142 180.2
[M]- 321.16939858 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