CID 3074298

5,6-dihydro-6-(4-nitrophenyl)-1-methyl-1h,4h-pyrazolo(4,3-f)pyrrolo(1,2-a)(1,4)diazepine

Structural Information

Molecular Formula
C16H15N5O2
SMILES
CN1C2=C(CNC(C3=CC=CN32)C4=CC=C(C=C4)[N+](=O)[O-])C=N1
InChI
InChI=1S/C16H15N5O2/c1-19-16-12(10-18-19)9-17-15(14-3-2-8-20(14)16)11-4-6-13(7-5-11)21(22)23/h2-8,10,15,17H,9H2,1H3
InChIKey
KTTCWBBJGMMXLP-UHFFFAOYSA-N
Compound name
3-methyl-9-(4-nitrophenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1226 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.129876 173.3
[M+Na]+ 332.111818 181.8
[M-H]- 308.115324 178.8
[M+NH4]+ 327.156423 186.2
[M+K]+ 348.085758 175.6
[M+H-H2O]+ 292.119860 167.4
[M+HCOO]- 354.120801 191.8
[M+CH3COO]- 368.136451 199.0
[M+Na-2H]- 330.097266 178.6
[M]+ 309.12205142 169.6
[M]- 309.12314858 169.6
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.