CID 44722154

303104-19-0

Structural Information

Molecular Formula
C19H14ClN5O3
SMILES
C1CC2=C(NN=C2C3=CC=CC=C31)C(=O)N/N=C/C4=C(C=CC(=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H14ClN5O3/c20-16-8-6-13(25(27)28)9-12(16)10-21-24-19(26)18-15-7-5-11-3-1-2-4-14(11)17(15)22-23-18/h1-4,6,8-10H,5,7H2,(H,22,23)(H,24,26)/b21-10+
InChIKey
KRDDSRVCYVCXMM-UFFVCSGVSA-N
Compound name
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.07852 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08580 187.0
[M+Na]+ 418.06774 192.6
[M-H]- 394.07124 192.5
[M+NH4]+ 413.11234 197.9
[M+K]+ 434.04168 182.0
[M+H-H2O]+ 378.07578 182.1
[M+HCOO]- 440.07672 203.4
[M+CH3COO]- 454.09237 217.4
[M+Na-2H]- 416.05319 193.9
[M]+ 395.07797 186.0
[M]- 395.07907 186.0
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.