CID 6444922

Brn 1551520

Structural Information

Molecular Formula
C17H12N2O4S
SMILES
C/C(=C\C1=CC=CS1)/C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O4S/c1-11(10-13-5-3-9-24-13)17(20)23-16-14(19(21)22)7-6-12-4-2-8-18-15(12)16/h2-10H,1H3/b11-10+
InChIKey
VMRNHMWVOMTNEC-ZHACJKMWSA-N
Compound name
(7-nitroquinolin-8-yl) (E)-2-methyl-3-thiophen-2-ylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0518 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.05908 177.3
[M+Na]+ 363.04102 184.4
[M-H]- 339.04452 184.3
[M+NH4]+ 358.08562 191.4
[M+K]+ 379.01496 175.8
[M+H-H2O]+ 323.04906 173.9
[M+HCOO]- 385.05000 195.9
[M+CH3COO]- 399.06565 200.8
[M+Na-2H]- 361.02647 180.9
[M]+ 340.05125 180.1
[M]- 340.05235 180.1
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.