CID 6400379

4-(2-amino-3,5-dimethyl-4,6-dioxo-cyclohexen-1-yl)azo-n-pyrimidin-2-yl-benzenesulfonamide

Structural Information

Molecular Formula
C18H18N6O4S
SMILES
CC1C(=O)C(C(=O)C(=NNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3)C1=N)C
InChI
InChI=1S/C18H18N6O4S/c1-10-14(19)15(17(26)11(2)16(10)25)23-22-12-4-6-13(7-5-12)29(27,28)24-18-20-8-3-9-21-18/h3-11,19,22H,1-2H3,(H,20,21,24)
InChIKey
MYDJXKAXPUCKDZ-UHFFFAOYSA-N
Compound name
4-[2-(2-imino-3,5-dimethyl-4,6-dioxocyclohexylidene)hydrazinyl]-N-pyrimidin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.11102 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.11830 195.7
[M+Na]+ 437.10024 202.3
[M-H]- 413.10374 204.1
[M+NH4]+ 432.14484 202.9
[M+K]+ 453.07418 196.3
[M+H-H2O]+ 397.10828 185.1
[M+HCOO]- 459.10922 213.4
[M+CH3COO]- 473.12487 234.7
[M+Na-2H]- 435.08569 199.4
[M]+ 414.11047 194.6
[M]- 414.11157 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.