CID 12960535

Bl-p2013

Structural Information

Molecular Formula
C8H10ClNO5S
SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CCl
InChI
InChI=1S/C8H10ClNO5S/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15/h5-6H,2-3H2,1H3,(H,12,13)/t5-,6+,8+/m1/s1
InChIKey
FKPMWHDUEDLOCA-CHKWXVPMSA-N
Compound name
(2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

266.99683 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.00411 142.5
[M+Na]+ 289.98605 151.6
[M-H]- 265.98955 144.9
[M+NH4]+ 285.03065 158.6
[M+K]+ 305.95999 150.9
[M+H-H2O]+ 249.99409 136.7
[M+HCOO]- 311.99503 151.2
[M+CH3COO]- 326.01068 191.7
[M+Na-2H]- 287.97150 144.8
[M]+ 266.99628 156.9
[M]- 266.99738 156.9
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

patents stripe