CID 42739

1h-1,5-benzodiazepine, 2,3,4,5-tetrahydro-2,4-dimethyl-, cis-

Structural Information

Molecular Formula
C11H16N2
SMILES
C[C@@H]1C[C@@H](NC2=CC=CC=C2N1)C
InChI
InChI=1S/C11H16N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+
InChIKey
QRAUFFKHTOMHCX-DTORHVGOSA-N
Compound name
(2R,4S)-2,4-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.13135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.138626 137.4
[M+Na]+ 199.120568 143.2
[M-H]- 175.124074 137.6
[M+NH4]+ 194.165173 153.9
[M+K]+ 215.094508 142.7
[M+H-H2O]+ 159.128610 130.9
[M+HCOO]- 221.129551 152.4
[M+CH3COO]- 235.145201 148.2
[M+Na-2H]- 197.106016 143.2
[M]+ 176.13080142 129.4
[M]- 176.13189858 129.4
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.