CID 383767

Nsc672211

Structural Information

Molecular Formula
C21H29N5O2
SMILES
CCCCN(CCCC)C1=NC2=CC=CC=C2N3C(=NN=C3C(=O)OCC)C1
InChI
InChI=1S/C21H29N5O2/c1-4-7-13-25(14-8-5-2)18-15-19-23-24-20(21(27)28-6-3)26(19)17-12-10-9-11-16(17)22-18/h9-12H,4-8,13-15H2,1-3H3
InChIKey
LNAVGQKMJZTDOT-UHFFFAOYSA-N
Compound name
ethyl 5-(dibutylamino)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.23212 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23940 194.2
[M+Na]+ 406.22134 200.4
[M-H]- 382.22484 197.0
[M+NH4]+ 401.26594 204.5
[M+K]+ 422.19528 200.1
[M+H-H2O]+ 366.22938 182.7
[M+HCOO]- 428.23032 210.6
[M+CH3COO]- 442.24597 226.3
[M+Na-2H]- 404.20679 196.0
[M]+ 383.23157 198.3
[M]- 383.23267 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.