CID 962834

Nsc623791

Structural Information

Molecular Formula
C17H20N4O2S
SMILES
COC1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NNC4(N3)CCCCC4)S2
InChI
InChI=1S/C17H20N4O2S/c1-23-13-7-5-12(6-8-13)11-14-15(22)21-16(24-14)18-19-17(20-21)9-3-2-4-10-17/h5-8,11,19-20H,2-4,9-10H2,1H3/b14-11-
InChIKey
DXPZBOPAFYCFPU-KAMYIIQDSA-N
Compound name
(7Z)-7-[(4-methoxyphenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1307 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13798 179.4
[M+Na]+ 367.11992 188.0
[M-H]- 343.12342 181.0
[M+NH4]+ 362.16452 191.5
[M+K]+ 383.09386 180.2
[M+H-H2O]+ 327.12796 170.3
[M+HCOO]- 389.12890 186.9
[M+CH3COO]- 403.14455 187.5
[M+Na-2H]- 365.10537 180.7
[M]+ 344.13015 175.6
[M]- 344.13125 175.6
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.