CID 135429922

Nsc609524

Structural Information

Molecular Formula
C13H11N3O3S
SMILES
CC1C(=NN=C(S1)N)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C13H11N3O3S/c1-6-10(15-16-13(14)20-6)9-11(17)7-4-2-3-5-8(7)19-12(9)18/h2-6,17H,1H3,(H2,14,16)
InChIKey
RRCASBXNPKZXQD-UHFFFAOYSA-N
Compound name
3-(2-amino-6-methyl-6H-1,3,4-thiadiazin-5-yl)-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05212 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05940 162.7
[M+Na]+ 312.04134 173.9
[M-H]- 288.04484 167.7
[M+NH4]+ 307.08594 175.2
[M+K]+ 328.01528 169.1
[M+H-H2O]+ 272.04938 154.6
[M+HCOO]- 334.05032 176.9
[M+CH3COO]- 348.06597 174.2
[M+Na-2H]- 310.02679 167.1
[M]+ 289.05157 164.8
[M]- 289.05267 164.8
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.