CID 135418368

5(4'-hydroxybenzylidenoimino)-3-methylisothiazolo(5,4-d)pyrimidine-(7h)-4,6-dione

Structural Information

Molecular Formula
C13H10N4O3S
SMILES
CC1=NSC2=C1C(=O)N(C(=O)N2)/N=C/C3=CC=C(C=C3)O
InChI
InChI=1S/C13H10N4O3S/c1-7-10-11(21-16-7)15-13(20)17(12(10)19)14-6-8-2-4-9(18)5-3-8/h2-6,18H,1H3,(H,15,20)/b14-6+
InChIKey
ALZDMJPUQGYCAX-MKMNVTDBSA-N
Compound name
5-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

48
Patents

302.04736 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05464 165.4
[M+Na]+ 325.03658 179.0
[M-H]- 301.04008 170.1
[M+NH4]+ 320.08118 179.7
[M+K]+ 341.01052 172.1
[M+H-H2O]+ 285.04462 157.8
[M+HCOO]- 347.04556 183.8
[M+CH3COO]- 361.06121 177.7
[M+Na-2H]- 323.02203 169.1
[M]+ 302.04681 170.6
[M]- 302.04791 170.6
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

patents stripe