CID 3072590

143407-74-3

Structural Information

Molecular Formula
C20H21BrN2O4S
SMILES
CC1=C(N2C(C(C2=O)NC(=O)C3(CCCC3)C4=CC(=CC=C4)Br)SC1)C(=O)O
InChI
InChI=1S/C20H21BrN2O4S/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(7-2-3-8-20)12-5-4-6-13(21)9-12/h4-6,9,14,17H,2-3,7-8,10H2,1H3,(H,22,27)(H,25,26)
InChIKey
YUUMIPCSWKUOGH-UHFFFAOYSA-N
Compound name
7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.04053 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.04781 189.1
[M+Na]+ 487.02975 184.8
[M+NH4]+ 482.07435 189.5
[M+K]+ 503.00369 186.3
[M-H]- 463.03325 187.8
[M+Na-2H]- 485.01520 188.3
[M]+ 464.03998 186.1
[M]- 464.04108 186.1
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.