CID 5027820

311323-38-3

Structural Information

Molecular Formula
C22H19BrN4O3S
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC(=CS4)Br)C(=O)C1)C
InChI
InChI=1S/C22H19BrN4O3S/c1-22(2)8-16-20(17(28)9-22)19(18-7-12(23)11-31-18)15(10-24)21(25)26(16)13-3-5-14(6-4-13)27(29)30/h3-7,11,19H,8-9,25H2,1-2H3
InChIKey
FWKRXCGEVKPTKA-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.03613 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.04341 212.0
[M+Na]+ 521.02535 224.2
[M-H]- 497.02885 219.8
[M+NH4]+ 516.06995 223.8
[M+K]+ 536.99929 204.7
[M+H-H2O]+ 481.03339 207.0
[M+HCOO]- 543.03433 223.0
[M+CH3COO]- 557.04998 237.3
[M+Na-2H]- 519.01080 212.0
[M]+ 498.03558 222.4
[M]- 498.03668 222.4
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.