CID 121940

6-iodopenicillanic acid

Structural Information

Molecular Formula
C8H10INO3S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)I)C(=O)O)C
InChI
InChI=1S/C8H10INO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChIKey
XWDSFLSFDJZQTM-ALEPSDHESA-N
Compound name
(2S,5R,6R)-6-iodo-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

23
References

178
Patents

326.9426 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.94988 146.5
[M+Na]+ 349.93182 147.2
[M-H]- 325.93532 142.2
[M+NH4]+ 344.97642 157.4
[M+K]+ 365.90576 153.5
[M+H-H2O]+ 309.93986 134.9
[M+HCOO]- 371.94080 154.3
[M+CH3COO]- 385.95645 196.2
[M+Na-2H]- 347.91727 135.2
[M]+ 326.94205 154.4
[M]- 326.94315 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe