CID 367169

Nsc636662

Structural Information

Molecular Formula
C15H21N3O2
SMILES
CC1CNC2=C(CN1CC=C(C)C)C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O2/c1-11(2)7-8-17-10-13-5-4-6-14(18(19)20)15(13)16-9-12(17)3/h4-7,12,16H,8-10H2,1-3H3
InChIKey
IREFARKGYHNBMN-UHFFFAOYSA-N
Compound name
3-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

275.1634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.17068 163.7
[M+Na]+ 298.15262 167.9
[M-H]- 274.15612 165.2
[M+NH4]+ 293.19722 176.3
[M+K]+ 314.12656 164.5
[M+H-H2O]+ 258.16066 160.4
[M+HCOO]- 320.16160 179.2
[M+CH3COO]- 334.17725 195.1
[M+Na-2H]- 296.13807 167.5
[M]+ 275.16285 156.7
[M]- 275.16395 156.7
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.