CID 113716367

6-(butan-2-yl)-4-chloro-3-nitroquinoline

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CCC(C)C1=CC2=C(C(=CN=C2C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H13ClN2O2/c1-3-8(2)9-4-5-11-10(6-9)13(14)12(7-15-11)16(17)18/h4-8H,3H2,1-2H3
InChIKey
SDYGAHAYHKBWTN-UHFFFAOYSA-N
Compound name
6-butan-2-yl-4-chloro-3-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.06656 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.073836 156.7
[M+Na]+ 287.055778 165.1
[M-H]- 263.059284 159.8
[M+NH4]+ 282.100383 173.3
[M+K]+ 303.029718 156.7
[M+H-H2O]+ 247.063820 155.0
[M+HCOO]- 309.064761 173.9
[M+CH3COO]- 323.080411 192.8
[M+Na-2H]- 285.041226 163.1
[M]+ 264.06601142 158.7
[M]- 264.06710858 158.7
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.