CID 131841459

Hydroxyalbendazole

Structural Information

Molecular Formula
C12H15N3O3S
SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SCCCO
InChI
InChI=1S/C12H15N3O3S/c1-18-12(17)15-11-13-9-4-3-8(7-10(9)14-11)19-6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17)
InChIKey
BPWSOQXIMDMJHB-UHFFFAOYSA-N
Compound name
methyl N-[6-(3-hydroxypropylsulfanyl)-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.0834 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09068 160.6
[M+Na]+ 304.07262 169.3
[M-H]- 280.07612 160.5
[M+NH4]+ 299.11722 176.1
[M+K]+ 320.04656 164.6
[M+H-H2O]+ 264.08066 153.9
[M+HCOO]- 326.08160 176.5
[M+CH3COO]- 340.09725 193.7
[M+Na-2H]- 302.05807 163.4
[M]+ 281.08285 165.2
[M]- 281.08395 165.2
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

No patent data available for this compound.