CID 25417637

886364-23-4

Structural Information

Molecular Formula
C15H22N2O2
SMILES
CC1=C2C(=CC=C1)CN(CCN2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H22N2O2/c1-11-6-5-7-12-10-17(9-8-16-13(11)12)14(18)19-15(2,3)4/h5-7,16H,8-10H2,1-4H3
InChIKey
KRENOWDAKOGMIJ-UHFFFAOYSA-N
Compound name
tert-butyl 9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.16812 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.17540 159.5
[M+Na]+ 285.15734 164.5
[M-H]- 261.16084 161.0
[M+NH4]+ 280.20194 173.4
[M+K]+ 301.13128 165.9
[M+H-H2O]+ 245.16538 152.6
[M+HCOO]- 307.16632 172.8
[M+CH3COO]- 321.18197 196.0
[M+Na-2H]- 283.14279 163.5
[M]+ 262.16757 155.4
[M]- 262.16867 155.4
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.