CID 136257512

Xvugkixcnargqf-uhfffaoysa-n

Structural Information

Molecular Formula
C11H12N2O3S3
SMILES
CC(=CC1=NCCS1)C2=C(N(C(=S)S2)CC(=O)O)O
InChI
InChI=1S/C11H12N2O3S3/c1-6(4-7-12-2-3-18-7)9-10(16)13(5-8(14)15)11(17)19-9/h4,16H,2-3,5H2,1H3,(H,14,15)
InChIKey
IUMDQPGXCZMGTM-UHFFFAOYSA-N
Compound name
2-[5-[1-(4,5-dihydro-1,3-thiazol-2-yl)prop-1-en-2-yl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.001 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.008276 168.5
[M+Na]+ 338.990218 177.7
[M-H]- 314.993724 170.2
[M+NH4]+ 334.034823 183.6
[M+K]+ 354.964158 170.9
[M+H-H2O]+ 298.998260 164.2
[M+HCOO]- 360.999201 171.5
[M+CH3COO]- 375.014851 196.1
[M+Na-2H]- 336.975666 162.2
[M]+ 316.00045142 169.6
[M]- 316.00154858 169.6
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

patents stripe