CID 398707

4-methyl-2,3,4,5-tetrahydro-1h-1,4-benzodiazepine

Structural Information

Molecular Formula
C10H14N2
SMILES
CN1CCNC2=CC=CC=C2C1
InChI
InChI=1S/C10H14N2/c1-12-7-6-11-10-5-3-2-4-9(10)8-12/h2-5,11H,6-8H2,1H3
InChIKey
OWSHLTNJBYOWGQ-UHFFFAOYSA-N
Compound name
4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

162.11569 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.122966 132.1
[M+Na]+ 185.104908 137.8
[M-H]- 161.108414 133.4
[M+NH4]+ 180.149513 149.4
[M+K]+ 201.078848 138.2
[M+H-H2O]+ 145.112950 125.3
[M+HCOO]- 207.113891 148.8
[M+CH3COO]- 221.129541 143.6
[M+Na-2H]- 183.090356 139.6
[M]+ 162.11514142 125.1
[M]- 162.11623858 125.1
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

patents stripe