CID 5790502

Nsc681950

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
C1=CC=C(C=C1)CC(C(=O)NC2C(/C(=N/O)/C3=C2C=CS3)O)N
InChI
InChI=1S/C16H17N3O3S/c17-11(8-9-4-2-1-3-5-9)16(21)18-12-10-6-7-23-15(10)13(19-22)14(12)20/h1-7,11-12,14,20,22H,8,17H2,(H,18,21)/b19-13-
InChIKey
WPZDPSRIOXTUPX-UYRXBGFRSA-N
Compound name
2-amino-N-[(6Z)-5-hydroxy-6-hydroxyimino-4,5-dihydrocyclopenta[b]thiophen-4-yl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.09906 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10634 173.9
[M+Na]+ 354.08828 179.3
[M-H]- 330.09178 180.1
[M+NH4]+ 349.13288 190.9
[M+K]+ 370.06222 175.1
[M+H-H2O]+ 314.09632 167.8
[M+HCOO]- 376.09726 192.2
[M+CH3COO]- 390.11291 210.7
[M+Na-2H]- 352.07373 172.7
[M]+ 331.09851 173.3
[M]- 331.09961 173.3
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.