CID 3041036

53341-28-9

Structural Information

Molecular Formula
C13H7Cl2N3O3S
SMILES
CC1=NC2=C(C=C1)C(=CC(=C2OC3=NC=C(S3)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C13H7Cl2N3O3S/c1-6-2-3-7-8(14)4-9(15)12(11(7)17-6)21-13-16-5-10(22-13)18(19)20/h2-5H,1H3
InChIKey
JTTDESDEXXVYGM-UHFFFAOYSA-N
Compound name
2-(5,7-dichloro-2-methylquinolin-8-yl)oxy-5-nitro-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.95853 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.96581 173.9
[M+Na]+ 377.94775 185.5
[M-H]- 353.95125 179.7
[M+NH4]+ 372.99235 188.3
[M+K]+ 393.92169 175.6
[M+H-H2O]+ 337.95579 171.9
[M+HCOO]- 399.95673 184.0
[M+CH3COO]- 413.97238 202.7
[M+Na-2H]- 375.93320 177.9
[M]+ 354.95798 181.2
[M]- 354.95908 181.2
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.