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]+ 378.192456 192.0
[M+Na]+ 400.174398 201.7
[M-H]- 376.177904 195.3
[M+NH4]+ 395.219003 202.6
[M+K]+ 416.148338 195.9
[M+H-H2O]+ 360.182440 181.0
[M+HCOO]- 422.183381 209.5
[M+CH3COO]- 436.199031 201.4
[M+Na-2H]- 398.159846 193.4
[M]+ 377.18463142 199.6
[M]- 377.18572858 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.