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

88
Patents

295.10876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11604 167.0
[M+Na]+ 318.09798 176.6
[M-H]- 294.10148 167.9
[M+NH4]+ 313.14258 183.0
[M+K]+ 334.07192 170.7
[M+H-H2O]+ 278.10602 159.8
[M+HCOO]- 340.10696 183.8
[M+CH3COO]- 354.12261 202.4
[M+Na-2H]- 316.08343 170.3
[M]+ 295.10821 172.7
[M]- 295.10931 172.7
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