CID 9571415

Nsc658005

Structural Information

Molecular Formula
C16H11ClN4O2
SMILES
C1=CC=C2C(=C1)C(=CC=N2)/C=N/NC3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H11ClN4O2/c17-12-5-6-16(21(22)23)15(9-12)20-19-10-11-7-8-18-14-4-2-1-3-13(11)14/h1-10,20H/b19-10+
InChIKey
XWSPKXFJSNKKCV-VXLYETTFSA-N
Compound name
5-chloro-2-nitro-N-[(E)-quinolin-4-ylmethylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.05707 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06435 171.3
[M+Na]+ 349.04629 178.4
[M-H]- 325.04979 178.4
[M+NH4]+ 344.09089 184.5
[M+K]+ 365.02023 168.5
[M+H-H2O]+ 309.05433 166.6
[M+HCOO]- 371.05527 193.2
[M+CH3COO]- 385.07092 207.7
[M+Na-2H]- 347.03174 181.3
[M]+ 326.05652 172.1
[M]- 326.05762 172.1
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.