CID 5907908

Nsc681956

Structural Information

Molecular Formula
C15H21N3O5S
SMILES
CC(C)(C)OC(=O)NCC(=O)NC1C(/C(=N/OC)/C2=C1C=CS2)O
InChI
InChI=1S/C15H21N3O5S/c1-15(2,3)23-14(21)16-7-9(19)17-10-8-5-6-24-13(8)11(12(10)20)18-22-4/h5-6,10,12,20H,7H2,1-4H3,(H,16,21)(H,17,19)/b18-11-
InChIKey
PIKJXCUVKRYVNV-WQRHYEAKSA-N
Compound name
tert-butyl N-[2-[[(6Z)-5-hydroxy-6-methoxyimino-4,5-dihydrocyclopenta[b]thiophen-4-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.12018 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12746 182.7
[M+Na]+ 378.10940 187.4
[M-H]- 354.11290 187.1
[M+NH4]+ 373.15400 199.9
[M+K]+ 394.08334 186.3
[M+H-H2O]+ 338.11744 177.3
[M+HCOO]- 400.11838 200.6
[M+CH3COO]- 414.13403 216.6
[M+Na-2H]- 376.09485 182.8
[M]+ 355.11963 187.8
[M]- 355.12073 187.8
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.