CID 512471

1-isohexyl-10-methoxy-3,4,6,7-tetrahydro-2h-benzo[i][1,4]benzodiazepin-5-one

Structural Information

Molecular Formula
C20H28N2O2
SMILES
CC(C)CCCN1CCNC(=O)C2=C1C3=C(CC2)C=CC(=C3)OC
InChI
InChI=1S/C20H28N2O2/c1-14(2)5-4-11-22-12-10-21-20(23)17-9-7-15-6-8-16(24-3)13-18(15)19(17)22/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,21,23)
InChIKey
OCJMJBRUOPLOIF-UHFFFAOYSA-N
Compound name
10-methoxy-1-(4-methylpentyl)-3,4,6,7-tetrahydro-2H-benzo[i][1,4]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.2151 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.22238 178.8
[M+Na]+ 351.20432 183.4
[M-H]- 327.20782 180.5
[M+NH4]+ 346.24892 191.1
[M+K]+ 367.17826 182.3
[M+H-H2O]+ 311.21236 170.9
[M+HCOO]- 373.21330 190.3
[M+CH3COO]- 387.22895 212.0
[M+Na-2H]- 349.18977 180.0
[M]+ 328.21455 175.1
[M]- 328.21565 175.1
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.