CID 6912290

Nk 1469

Structural Information

Molecular Formula
C15H16N2O3S3
SMILES
CCN1C(=O)/C(=C/C=C/C=C/2\N(C(=C(S2)C(=O)O)C)C)/SC1=S
InChI
InChI=1S/C15H16N2O3S3/c1-4-17-13(18)10(22-15(17)21)7-5-6-8-11-16(3)9(2)12(23-11)14(19)20/h5-8H,4H2,1-3H3,(H,19,20)/b6-5+,10-7-,11-8+
InChIKey
RZRRGYZQPINRMA-WDIUFEERSA-N
Compound name
(2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.03232 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03960 184.4
[M+Na]+ 391.02154 193.6
[M-H]- 367.02504 186.8
[M+NH4]+ 386.06614 198.5
[M+K]+ 406.99548 184.9
[M+H-H2O]+ 351.02958 180.4
[M+HCOO]- 413.03052 186.2
[M+CH3COO]- 427.04617 209.5
[M+Na-2H]- 389.00699 174.5
[M]+ 368.03177 185.5
[M]- 368.03287 185.5
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.