CID 367623

Nsc637468

Structural Information

Molecular Formula
C12H9N5O2
SMILES
C1=CC=C2C(=C1)NC=C(C=N2)N3C=C(C=N3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N5O2/c18-17(19)10-7-15-16(8-10)9-5-13-11-3-1-2-4-12(11)14-6-9/h1-8,13H
InChIKey
GFHBFEKUBVXUBF-UHFFFAOYSA-N
Compound name
3-(4-nitropyrazol-1-yl)-1H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.07562 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08290 155.8
[M+Na]+ 278.06484 163.3
[M-H]- 254.06834 159.3
[M+NH4]+ 273.10944 167.6
[M+K]+ 294.03878 158.8
[M+H-H2O]+ 238.07288 149.3
[M+HCOO]- 300.07382 175.1
[M+CH3COO]- 314.08947 187.5
[M+Na-2H]- 276.05029 164.6
[M]+ 255.07507 150.4
[M]- 255.07617 150.4
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.