CID 714286

633283-39-3

Structural Information

Molecular Formula
C17H16ClN3OS
SMILES
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)Cl)N)C
InChI
InChI=1S/C17H16ClN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-3-5-12(18)6-4-11/h3-7H,8,19H2,1-2H3,(H,20,22)
InChIKey
FPRULFHDSFKYBV-UHFFFAOYSA-N
Compound name
3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

345.07025 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07753 179.3
[M+Na]+ 368.05947 190.7
[M-H]- 344.06297 186.6
[M+NH4]+ 363.10407 195.7
[M+K]+ 384.03341 183.2
[M+H-H2O]+ 328.06751 172.8
[M+HCOO]- 390.06845 194.4
[M+CH3COO]- 404.08410 191.0
[M+Na-2H]- 366.04492 179.7
[M]+ 345.06970 185.4
[M]- 345.07080 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe