CID 58381554

Deschloroethyl bendamustine

Structural Information

Molecular Formula

C₁₄H₁₈ClN₃O₂

SMILES

CN1C2=C(C=C(C=C2)NCCCl)N=C1CCCC(=O)O

InChI

InChI=1S/C14H18ClN3O2/c1-18-12-6-5-10(16-8-7-15)9-11(12)17-13(18)3-2-4-14(19)20/h5-6,9,16H,2-4,7-8H2,1H3,(H,19,20)

InChIKey

UMRNCYQXTUODGC-UHFFFAOYSA-N

Compound name

4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 295.10876 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.116036	167.0
[M+Na]+	318.097978	176.6
[M-H]-	294.101484	167.9
[M+NH4]+	313.142583	183.0
[M+K]+	334.071918	170.7
[M+H-H2O]+	278.106020	159.8
[M+HCOO]-	340.106961	183.8
[M+CH3COO]-	354.122611	202.4
[M+Na-2H]-	316.083426	170.3
[M]+	295.10821142	172.7
[M]-	295.10930858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe