CID 23238076

109882-27-1

Structural Information

Molecular Formula
C16H22ClN3O3
SMILES
CN1C2=C(C=C(C=C2)N(CCO)CCCl)N=C1CCCC(=O)O
InChI
InChI=1S/C16H22ClN3O3/c1-19-14-6-5-12(20(8-7-17)9-10-21)11-13(14)18-15(19)3-2-4-16(22)23/h5-6,11,21H,2-4,7-10H2,1H3,(H,22,23)
InChIKey
PFTRYOMJJKBZKV-UHFFFAOYSA-N
Compound name
4-[5-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

339.13498 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14226 178.6
[M+Na]+ 362.12420 186.7
[M-H]- 338.12770 179.3
[M+NH4]+ 357.16880 192.5
[M+K]+ 378.09814 181.6
[M+H-H2O]+ 322.13224 171.1
[M+HCOO]- 384.13318 193.9
[M+CH3COO]- 398.14883 211.3
[M+Na-2H]- 360.10965 179.9
[M]+ 339.13443 185.8
[M]- 339.13553 185.8
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