CID 3836940

412962-43-7

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
C1CC2=C(C1)SC3=C2C(=O)NC(=N3)CCC(=O)O
InChI
InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
InChIKey
XKPJAYXICQQVTD-UHFFFAOYSA-N
Compound name
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

264.05685 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.064126 156.8
[M+Na]+ 287.046068 167.9
[M-H]- 263.049574 158.5
[M+NH4]+ 282.090673 176.3
[M+K]+ 303.020008 163.1
[M+H-H2O]+ 247.054110 152.2
[M+HCOO]- 309.055051 171.2
[M+CH3COO]- 323.070701 169.0
[M+Na-2H]- 285.031516 157.7
[M]+ 264.05630142 160.8
[M]- 264.05739858 160.8
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