CID 3025180

Brn 5606974

Structural Information

Molecular Formula
C17H10N4O2S
SMILES
C1=CC=C2C(=C1)C(=NC=N2)SC3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4
InChI
InChI=1S/C17H10N4O2S/c22-21(23)14-7-8-15(16-12(14)5-3-9-18-16)24-17-11-4-1-2-6-13(11)19-10-20-17/h1-10H
InChIKey
JAXSMLDYFOFCOJ-UHFFFAOYSA-N
Compound name
4-(5-nitroquinolin-8-yl)sulfanylquinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.05246 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05974 170.4
[M+Na]+ 357.04168 179.8
[M-H]- 333.04518 175.5
[M+NH4]+ 352.08628 181.3
[M+K]+ 373.01562 168.6
[M+H-H2O]+ 317.04972 164.4
[M+HCOO]- 379.05066 186.4
[M+CH3COO]- 393.06631 203.4
[M+Na-2H]- 355.02713 181.6
[M]+ 334.05191 172.0
[M]- 334.05301 172.0
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.