CID 355656

Nsc609761

Structural Information

Molecular Formula
C13H11Cl2NO3S2
SMILES
CSC(C1=CC(=NO1)C2=C(C=CC=C2Cl)Cl)(C(=O)O)SC
InChI
InChI=1S/C13H11Cl2NO3S2/c1-20-13(21-2,12(17)18)10-6-9(16-19-10)11-7(14)4-3-5-8(11)15/h3-6H,1-2H3,(H,17,18)
InChIKey
USGLNBBXXIBSBU-UHFFFAOYSA-N
Compound name
2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-2,2-bis(methylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.95575 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.96303 175.3
[M+Na]+ 385.94497 185.5
[M-H]- 361.94847 180.9
[M+NH4]+ 380.98957 189.1
[M+K]+ 401.91891 179.8
[M+H-H2O]+ 345.95301 171.4
[M+HCOO]- 407.95395 175.8
[M+CH3COO]- 421.96960 205.1
[M+Na-2H]- 383.93042 173.9
[M]+ 362.95520 183.3
[M]- 362.95630 183.3
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.