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]+ 310.12988 173.3
[M+Na]+ 332.11182 181.8
[M-H]- 308.11532 178.8
[M+NH4]+ 327.15642 186.2
[M+K]+ 348.08576 175.6
[M+H-H2O]+ 292.11986 167.4
[M+HCOO]- 354.12080 191.8
[M+CH3COO]- 368.13645 199.0
[M+Na-2H]- 330.09727 178.6
[M]+ 309.12205 169.6
[M]- 309.12315 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.