CID 135467664

Nsc652035

Structural Information

Molecular Formula
C17H16N4O2S3
SMILES
CC1=CC=C(C=C1)N2C(=O)/C(=C/3\N(C(=N)/C(=C(/N)\O)/S3)CC=C)/SC2=S
InChI
InChI=1S/C17H16N4O2S3/c1-3-8-20-13(18)11(14(19)22)25-16(20)12-15(23)21(17(24)26-12)10-6-4-9(2)5-7-10/h3-7,18,22H,1,8,19H2,2H3/b14-11+,16-12-,18-13?
InChIKey
MVXYHERBYQGCBS-FFEFQKHJSA-N
Compound name
(5Z)-5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.04355 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.05083 193.3
[M+Na]+ 427.03277 203.4
[M-H]- 403.03627 198.8
[M+NH4]+ 422.07737 205.1
[M+K]+ 443.00671 192.1
[M+H-H2O]+ 387.04081 188.2
[M+HCOO]- 449.04175 198.2
[M+CH3COO]- 463.05740 201.4
[M+Na-2H]- 425.01822 186.0
[M]+ 404.04300 191.0
[M]- 404.04410 191.0
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.