CID 3003987

Nsc605418

Structural Information

Molecular Formula
C15H14N2O5S
SMILES
CC(=O)OC1CC2C(=S)NC3=CC4=C(C=C3C(=O)N2C1)OCO4
InChI
InChI=1S/C15H14N2O5S/c1-7(18)22-8-2-11-14(23)16-10-4-13-12(20-6-21-13)3-9(10)15(19)17(11)5-8/h3-4,8,11H,2,5-6H2,1H3,(H,16,23)
InChIKey
KXZRFIFYMSGMRM-UHFFFAOYSA-N
Compound name
(2-oxo-8-sulfanylidene-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.06235 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.069626 173.7
[M+Na]+ 357.051568 181.5
[M-H]- 333.055074 179.2
[M+NH4]+ 352.096173 188.1
[M+K]+ 373.025508 182.5
[M+H-H2O]+ 317.059610 169.7
[M+HCOO]- 379.060551 181.5
[M+CH3COO]- 393.076201 183.7
[M+Na-2H]- 355.037016 172.3
[M]+ 334.06180142 174.3
[M]- 334.06289858 174.3
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.