CID 5874083

Nsc623788

Structural Information

Molecular Formula
C15H18N4O2S
SMILES
CCC1(NN=C2N(N1)C(=O)/C(=C/C3=CC=C(C=C3)OC)/S2)C
InChI
InChI=1S/C15H18N4O2S/c1-4-15(2)17-16-14-19(18-15)13(20)12(22-14)9-10-5-7-11(21-3)8-6-10/h5-9,17-18H,4H2,1-3H3/b12-9-
InChIKey
HDTHTJIUIXVILS-XFXZXTDPSA-N
Compound name
(7Z)-3-ethyl-7-[(4-methoxyphenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.11505 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12233 172.7
[M+Na]+ 341.10427 184.0
[M-H]- 317.10777 173.4
[M+NH4]+ 336.14887 186.4
[M+K]+ 357.07821 176.7
[M+H-H2O]+ 301.11231 165.0
[M+HCOO]- 363.11325 183.6
[M+CH3COO]- 377.12890 182.6
[M+Na-2H]- 339.08972 174.3
[M]+ 318.11450 174.6
[M]- 318.11560 174.6
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.