CID 6481628

Chembl66633

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

377.18518 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19246 195.1
[M+Na]+ 400.17440 205.6
[M-H]- 376.17790 198.8
[M+NH4]+ 395.21900 206.0
[M+K]+ 416.14834 199.8
[M+H-H2O]+ 360.18244 184.7
[M+HCOO]- 422.18338 211.9
[M+CH3COO]- 436.19903 204.7
[M+Na-2H]- 398.15985 198.4
[M]+ 377.18463 202.7
[M]- 377.18573 202.7
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