CID 6477030

Nsc623787

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CC1CCC2(CC1)NN=C3N(N2)C(=O)/C(=C/C4=CC=C(C=C4)OC)/S3
InChI
InChI=1S/C18H22N4O2S/c1-12-7-9-18(10-8-12)20-19-17-22(21-18)16(23)15(25-17)11-13-3-5-14(24-2)6-4-13/h3-6,11-12,20-21H,7-10H2,1-2H3/b15-11-
InChIKey
ZLZSIRKOTVRQLP-PTNGSMBKSA-N
Compound name
(7Z)-7-[(4-methoxyphenyl)methylidene]-4'-methylspiro[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

358.14636 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 184.2
[M+Na]+ 381.13558 193.2
[M-H]- 357.13908 186.0
[M+NH4]+ 376.18018 196.1
[M+K]+ 397.10952 185.1
[M+H-H2O]+ 341.14362 175.2
[M+HCOO]- 403.14456 191.3
[M+CH3COO]- 417.16021 192.2
[M+Na-2H]- 379.12103 184.3
[M]+ 358.14581 181.2
[M]- 358.14691 181.2
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.