CID 6154081

624726-72-3

Structural Information

Molecular Formula
C25H20N4O6S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)[N+](=O)[O-])C(=O)/C(=C\4/C5=CC=CC=C5N(C4=O)C)/S2)C
InChI
InChI=1S/C25H20N4O6S/c1-4-35-24(32)18-13(2)26-25-28(20(18)14-8-7-9-15(12-14)29(33)34)23(31)21(36-25)19-16-10-5-6-11-17(16)27(3)22(19)30/h5-12,20H,4H2,1-3H3/b21-19+
InChIKey
RGDLECNOYICOIC-XUTLUUPISA-N
Compound name
ethyl (2E)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.11035 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.11763 221.7
[M+Na]+ 527.09957 230.0
[M-H]- 503.10307 231.4
[M+NH4]+ 522.14417 229.4
[M+K]+ 543.07351 220.0
[M+H-H2O]+ 487.10761 217.5
[M+HCOO]- 549.10855 235.0
[M+CH3COO]- 563.12420 235.0
[M+Na-2H]- 525.08502 220.2
[M]+ 504.10980 226.7
[M]- 504.11090 226.7
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.