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]+ 335.06963 173.7
[M+Na]+ 357.05157 181.5
[M-H]- 333.05507 179.2
[M+NH4]+ 352.09617 188.1
[M+K]+ 373.02551 182.5
[M+H-H2O]+ 317.05961 169.7
[M+HCOO]- 379.06055 181.5
[M+CH3COO]- 393.07620 183.7
[M+Na-2H]- 355.03702 172.3
[M]+ 334.06180 174.3
[M]- 334.06290 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.