CID 3069505

84829-75-4

Structural Information

Molecular Formula

C₁₅H₁₄N₄O₃

SMILES

CC1=C2C(=C(N1C)[N+](=O)[O-])NC(=O)CN=C2C3=CC=CC=C3

InChI

InChI=1S/C15H14N4O3/c1-9-12-13(10-6-4-3-5-7-10)16-8-11(20)17-14(12)15(18(9)2)19(21)22/h3-7H,8H2,1-2H3,(H,17,20)

InChIKey

CUIGWWWIKNPXBV-UHFFFAOYSA-N

Compound name

6,7-dimethyl-8-nitro-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 298.1066 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.113876	170.1
[M+Na]+	321.095818	177.7
[M-H]-	297.099324	175.1
[M+NH4]+	316.140423	182.1
[M+K]+	337.069758	173.3
[M+H-H2O]+	281.103860	165.0
[M+HCOO]-	343.104801	188.5
[M+CH3COO]-	357.120451	197.7
[M+Na-2H]-	319.081266	174.4
[M]+	298.10605142	165.5
[M]-	298.10714858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe