CID 5469029

Nsc681953

Structural Information

Molecular Formula
C15H21N3O4S
SMILES
CC(C)(C)OC(=O)NCC(=O)NC1C/C(=N/OC)/C2=C1C=CS2
InChI
InChI=1S/C15H21N3O4S/c1-15(2,3)22-14(20)16-8-12(19)17-10-7-11(18-21-4)13-9(10)5-6-23-13/h5-6,10H,7-8H2,1-4H3,(H,16,20)(H,17,19)/b18-11-
InChIKey
CNAYTPAPGSFYRW-WQRHYEAKSA-N
Compound name
tert-butyl N-[2-[[(6Z)-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

339.12527 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13255 180.9
[M+Na]+ 362.11449 185.7
[M-H]- 338.11799 186.6
[M+NH4]+ 357.15909 199.4
[M+K]+ 378.08843 184.7
[M+H-H2O]+ 322.12253 175.1
[M+HCOO]- 384.12347 200.3
[M+CH3COO]- 398.13912 215.3
[M+Na-2H]- 360.09994 181.4
[M]+ 339.12472 186.2
[M]- 339.12582 186.2
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.