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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11388 170.1
[M+Na]+ 321.09582 177.7
[M-H]- 297.09932 175.1
[M+NH4]+ 316.14042 182.1
[M+K]+ 337.06976 173.3
[M+H-H2O]+ 281.10386 165.0
[M+HCOO]- 343.10480 188.5
[M+CH3COO]- 357.12045 197.7
[M+Na-2H]- 319.08127 174.4
[M]+ 298.10605 165.5
[M]- 298.10715 165.5
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