CID 2082

Albendazole

Structural Information

Molecular Formula
C12H15N3O2S
SMILES
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
InChI
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey
HXHWSAZORRCQMX-UHFFFAOYSA-N
Compound name
methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6462
References

23242
Patents

265.0885 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.095776 158.0
[M+Na]+ 288.077718 167.5
[M-H]- 264.081224 159.4
[M+NH4]+ 283.122323 175.0
[M+K]+ 304.051658 163.0
[M+H-H2O]+ 248.085760 151.2
[M+HCOO]- 310.086701 175.2
[M+CH3COO]- 324.102351 193.9
[M+Na-2H]- 286.063166 161.0
[M]+ 265.08795142 163.0
[M]- 265.08904858 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe