CID 9571977

Nsc681947

Structural Information

Molecular Formula
C14H19N3O5S
SMILES
CC(C)(C)OC(=O)NCC(=O)NC1[C@@H](/C(=N\O)/C2=C1C=CS2)O
InChI
InChI=1S/C14H19N3O5S/c1-14(2,3)22-13(20)15-6-8(18)16-9-7-4-5-23-12(7)10(17-21)11(9)19/h4-5,9,11,19,21H,6H2,1-3H3,(H,15,20)(H,16,18)/b17-10+/t9?,11-/m0/s1
InChIKey
ZSGYMOFSOULYKR-GGHAQYGFSA-N
Compound name
tert-butyl N-[2-[[(5S,6E)-5-hydroxy-6-hydroxyimino-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

341.10455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11183 177.9
[M+Na]+ 364.09377 182.7
[M-H]- 340.09727 181.2
[M+NH4]+ 359.13837 194.9
[M+K]+ 380.06771 180.9
[M+H-H2O]+ 324.10181 173.0
[M+HCOO]- 386.10275 194.7
[M+CH3COO]- 400.11840 211.5
[M+Na-2H]- 362.07922 178.2
[M]+ 341.10400 180.9
[M]- 341.10510 180.9
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.