CID 110523

68541-06-0

Structural Information

Molecular Formula
C21H20N4O9S
SMILES
CCOC(=O)C1=NN(C(=O)C1C=CC=C2C(=O)N(C(=O)N(C2=O)C)C)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C21H20N4O9S/c1-4-34-20(29)16-14(6-5-7-15-17(26)23(2)21(30)24(3)18(15)27)19(28)25(22-16)12-8-10-13(11-9-12)35(31,32)33/h5-11,14H,4H2,1-3H3,(H,31,32,33)
InChIKey
LPWLXKNBOCPXEE-UHFFFAOYSA-N
Compound name
4-[4-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.0951 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.10238 213.4
[M+Na]+ 527.08432 221.2
[M-H]- 503.08782 217.6
[M+NH4]+ 522.12892 216.0
[M+K]+ 543.05826 216.2
[M+H-H2O]+ 487.09236 205.5
[M+HCOO]- 549.09330 220.5
[M+CH3COO]- 563.10895 237.0
[M+Na-2H]- 525.06977 207.5
[M]+ 504.09455 218.5
[M]- 504.09565 218.5
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.