CID 1005081

441743-08-4

Structural Information

Molecular Formula
C18H16ClN3OS
SMILES
C1CCC2=NC3=C(C=C2C1)C(=C(S3)C(=O)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C18H16ClN3OS/c19-11-5-7-12(8-6-11)21-17(23)16-15(20)13-9-10-3-1-2-4-14(10)22-18(13)24-16/h5-9H,1-4,20H2,(H,21,23)
InChIKey
DQNQVTVZVAMTFP-UHFFFAOYSA-N
Compound name
3-amino-N-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.07025 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07753 178.5
[M+Na]+ 380.05947 188.2
[M-H]- 356.06297 185.6
[M+NH4]+ 375.10407 194.9
[M+K]+ 396.03341 180.6
[M+H-H2O]+ 340.06751 172.0
[M+HCOO]- 402.06845 190.5
[M+CH3COO]- 416.08410 189.2
[M+Na-2H]- 378.04492 180.9
[M]+ 357.06970 181.0
[M]- 357.07080 181.0
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.