CID 5469028

Nsc681952

Structural Information

Molecular Formula
C14H19N3O4S
SMILES
CC(C)(C)OC(=O)NCC(=O)NC1C/C(=N/O)/C2=C1C=CS2
InChI
InChI=1S/C14H19N3O4S/c1-14(2,3)21-13(19)15-7-11(18)16-9-6-10(17-20)12-8(9)4-5-22-12/h4-5,9,20H,6-7H2,1-3H3,(H,15,19)(H,16,18)/b17-10-
InChIKey
QPJOCIVAEUBKKN-YVLHZVERSA-N
Compound name
tert-butyl N-[2-[[(6Z)-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

325.10962 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11690 176.1
[M+Na]+ 348.09884 180.9
[M-H]- 324.10234 180.5
[M+NH4]+ 343.14344 194.4
[M+K]+ 364.07278 179.2
[M+H-H2O]+ 308.10688 170.7
[M+HCOO]- 370.10782 194.3
[M+CH3COO]- 384.12347 210.1
[M+Na-2H]- 346.08429 176.8
[M]+ 325.10907 179.1
[M]- 325.11017 179.1
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.