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

4
Patents

275.1634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.170676 163.7
[M+Na]+ 298.152618 167.9
[M-H]- 274.156124 165.2
[M+NH4]+ 293.197223 176.3
[M+K]+ 314.126558 164.5
[M+H-H2O]+ 258.160660 160.4
[M+HCOO]- 320.161601 179.2
[M+CH3COO]- 334.177251 195.1
[M+Na-2H]- 296.138066 167.5
[M]+ 275.16285142 156.7
[M]- 275.16394858 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

patents stripe