CID 6444919

Brn 1549405

Structural Information

Molecular Formula
C16H10N2O4S
SMILES
C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)/C=C/C3=CC=CS3)N=C1
InChI
InChI=1S/C16H10N2O4S/c19-14(8-6-12-4-2-10-23-12)22-16-13(18(20)21)7-5-11-3-1-9-17-15(11)16/h1-10H/b8-6+
InChIKey
RVKFTKKMIQIXPY-SOFGYWHQSA-N
Compound name
(7-nitroquinolin-8-yl) (E)-3-thiophen-2-ylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.03613 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04341 173.1
[M+Na]+ 349.02535 181.0
[M-H]- 325.02885 180.2
[M+NH4]+ 344.06995 187.8
[M+K]+ 364.99929 172.0
[M+H-H2O]+ 309.03339 169.6
[M+HCOO]- 371.03433 193.0
[M+CH3COO]- 385.04998 197.1
[M+Na-2H]- 347.01080 178.1
[M]+ 326.03558 176.0
[M]- 326.03668 176.0
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.