CID 6444959

Brn 5122098

Structural Information

Molecular Formula
C17H10Cl2N2O3
SMILES
C1=CC2=C(C=C(N=C2C=C1Cl)/C=C/C=C/C3=CC=C(O3)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H10Cl2N2O3/c18-11-5-7-14-15(19)10-12(20-16(14)9-11)3-1-2-4-13-6-8-17(24-13)21(22)23/h1-10H/b3-1+,4-2+
InChIKey
QXCSJZKIMCWUAD-ZPUQHVIOSA-N
Compound name
4,7-dichloro-2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.00684 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.01412 185.2
[M+Na]+ 382.99606 195.3
[M-H]- 358.99956 191.5
[M+NH4]+ 378.04066 198.4
[M+K]+ 398.97000 184.4
[M+H-H2O]+ 343.00410 182.4
[M+HCOO]- 405.00504 199.4
[M+CH3COO]- 419.02069 204.2
[M+Na-2H]- 380.98151 189.8
[M]+ 360.00629 190.6
[M]- 360.00739 190.6
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.