CID 135554467

Brn 5981882

Structural Information

Molecular Formula
C12H11N3O5
SMILES
C1CN=C(C=C(N1)C(=O)O)C2=C(C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C12H11N3O5/c16-11-2-1-7(15(19)20)5-8(11)9-6-10(12(17)18)14-4-3-13-9/h1-2,5-6,14,16H,3-4H2,(H,17,18)
InChIKey
MRVDYGFJEBKGHX-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-5-nitrophenyl)-2,3-dihydro-1H-1,4-diazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0699 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07718 158.3
[M+Na]+ 300.05912 162.6
[M-H]- 276.06262 160.3
[M+NH4]+ 295.10372 167.7
[M+K]+ 316.03306 160.9
[M+H-H2O]+ 260.06716 154.1
[M+HCOO]- 322.06810 175.1
[M+CH3COO]- 336.08375 186.5
[M+Na-2H]- 298.04457 163.2
[M]+ 277.06935 150.7
[M]- 277.07045 150.7
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.