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]+ 265.07384 157.6
[M+Na]+ 287.05578 166.9
[M-H]- 263.05928 161.1
[M+NH4]+ 282.10038 174.6
[M+K]+ 303.02972 158.4
[M+H-H2O]+ 247.06382 156.4
[M+HCOO]- 309.06476 174.2
[M+CH3COO]- 323.08041 191.7
[M+Na-2H]- 285.04123 166.3
[M]+ 264.06601 159.7
[M]- 264.06711 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.