CID 118634

34282-85-4

Structural Information

Molecular Formula
C13H18N2O4S3
SMILES
CCN1CCCC1=CC=C2C(=O)N(C(=S)S2)CCS(=O)(=O)O
InChI
InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6H,2-4,7-9H2,1H3,(H,17,18,19)
InChIKey
GFJGCPCAQBIUMB-UHFFFAOYSA-N
Compound name
2-[5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.04288 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05016 186.2
[M+Na]+ 385.03210 193.9
[M-H]- 361.03560 187.8
[M+NH4]+ 380.07670 199.9
[M+K]+ 401.00604 186.5
[M+H-H2O]+ 345.04014 182.1
[M+HCOO]- 407.04108 187.3
[M+CH3COO]- 421.05673 204.1
[M+Na-2H]- 383.01755 179.5
[M]+ 362.04233 185.9
[M]- 362.04343 185.9
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.