CID 55763

An-10

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CCOC(=O)C1CC(NC2=CC=CC=C2N1)C
InChI
InChI=1S/C13H18N2O2/c1-3-17-13(16)12-8-9(2)14-10-6-4-5-7-11(10)15-12/h4-7,9,12,14-15H,3,8H2,1-2H3
InChIKey
MGQPKIPVCPMXQF-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 151.1
[M+Na]+ 257.12605 155.9
[M-H]- 233.12955 151.1
[M+NH4]+ 252.17065 165.1
[M+K]+ 273.09999 156.4
[M+H-H2O]+ 217.13409 144.0
[M+HCOO]- 279.13503 165.1
[M+CH3COO]- 293.15068 188.9
[M+Na-2H]- 255.11150 154.8
[M]+ 234.13628 145.1
[M]- 234.13738 145.1
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.