CID 102614105

6-tert-butyl-4-chloro-3-nitroquinoline

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CC(C)(C)C1=CC2=C(C(=CN=C2C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H13ClN2O2/c1-13(2,3)8-4-5-10-9(6-8)12(14)11(7-15-10)16(17)18/h4-7H,1-3H3
InChIKey
WDFRCLHYDBGDTD-UHFFFAOYSA-N
Compound name
6-tert-butyl-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 157.6
[M+Na]+ 287.055778 166.9
[M-H]- 263.059284 161.1
[M+NH4]+ 282.100383 174.6
[M+K]+ 303.029718 158.4
[M+H-H2O]+ 247.063820 156.4
[M+HCOO]- 309.064761 174.2
[M+CH3COO]- 323.080411 191.7
[M+Na-2H]- 285.041226 166.3
[M]+ 264.06601142 159.7
[M]- 264.06710858 159.7
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.