CID 5272021

Sec-butyl 3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanoate

Structural Information

Molecular Formula
C21H23N5O2
SMILES
CCC(C)OC(=O)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C21H23N5O2/c1-3-15(2)28-21(27)12-13-25-18-10-6-4-8-16(18)22-20(25)14-26-19-11-7-5-9-17(19)23-24-26/h4-11,15H,3,12-14H2,1-2H3
InChIKey
AZPPYRDQHOVXST-UHFFFAOYSA-N
Compound name
butan-2-yl 3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.18518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19246 192.0
[M+Na]+ 400.17440 201.7
[M-H]- 376.17790 195.3
[M+NH4]+ 395.21900 202.6
[M+K]+ 416.14834 195.9
[M+H-H2O]+ 360.18244 181.0
[M+HCOO]- 422.18338 209.5
[M+CH3COO]- 436.19903 201.4
[M+Na-2H]- 398.15985 193.4
[M]+ 377.18463 199.6
[M]- 377.18573 199.6
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.