CID 203882

15440-48-9

Structural Information

Molecular Formula
C16H16Cl2N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC(=C(C=C3)Cl)Cl)C(=O)O)C
InChI
InChI=1S/C16H16Cl2N2O5S/c1-16(2)12(15(23)24)20-13(22)11(14(20)26-16)19-10(21)6-25-7-3-4-8(17)9(18)5-7/h3-5,11-12,14H,6H2,1-2H3,(H,19,21)(H,23,24)/t11-,12+,14-/m1/s1
InChIKey
JNQCBLQCDPIDAG-MBNYWOFBSA-N
Compound name
(2S,5R,6R)-6-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0157 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.02298 181.1
[M+Na]+ 441.00492 187.6
[M-H]- 417.00842 185.4
[M+NH4]+ 436.04952 189.6
[M+K]+ 456.97886 185.6
[M+H-H2O]+ 401.01296 172.4
[M+HCOO]- 463.01390 183.9
[M+CH3COO]- 477.02955 223.0
[M+Na-2H]- 438.99037 178.3
[M]+ 418.01515 196.6
[M]- 418.01625 196.6
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

No patent data available for this compound.