CID 21741

Potassium nitrazepate

Structural Information

Molecular Formula
C16H11N3O5
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H11N3O5/c20-15-14(16(21)22)18-13(9-4-2-1-3-5-9)11-8-10(19(23)24)6-7-12(11)17-15/h1-8,14H,(H,17,20)(H,21,22)
InChIKey
JPEUYYKTUFRADV-UHFFFAOYSA-N
Compound name
7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

325.0699 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07718 172.2
[M+Na]+ 348.05912 177.7
[M-H]- 324.06262 176.5
[M+NH4]+ 343.10372 181.4
[M+K]+ 364.03306 174.7
[M+H-H2O]+ 308.06716 167.9
[M+HCOO]- 370.06810 189.0
[M+CH3COO]- 384.08375 198.7
[M+Na-2H]- 346.04457 178.1
[M]+ 325.06935 166.3
[M]- 325.07045 166.3
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