CID 3088303

Brn 5637917

Structural Information

Molecular Formula
C17H16N4O4S
SMILES
CC1=C(C(C2=C(N1)SC(=C2N)C(=O)N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C17H16N4O4S/c1-7-11(8(2)22)12(9-4-3-5-10(6-9)21(24)25)13-14(18)15(16(19)23)26-17(13)20-7/h3-6,12,20H,18H2,1-2H3,(H2,19,23)
InChIKey
IXENCKXHJCGHLI-UHFFFAOYSA-N
Compound name
5-acetyl-3-amino-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.08923 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09651 181.3
[M+Na]+ 395.07845 186.8
[M-H]- 371.08195 185.9
[M+NH4]+ 390.12305 192.6
[M+K]+ 411.05239 177.3
[M+H-H2O]+ 355.08649 178.6
[M+HCOO]- 417.08743 195.9
[M+CH3COO]- 431.10308 214.1
[M+Na-2H]- 393.06390 181.0
[M]+ 372.08868 178.0
[M]- 372.08978 178.0
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.