CID 191477

4-isothiocyanatobenzoyl-dl-homoserine lactone

Structural Information

Molecular Formula
C12H10N2O3S
SMILES
C1COC(=O)C1NC(=O)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C12H10N2O3S/c15-11(14-10-5-6-17-12(10)16)8-1-3-9(4-2-8)13-7-18/h1-4,10H,5-6H2,(H,14,15)
InChIKey
WWUPAVIAPDIGCZ-UHFFFAOYSA-N
Compound name
4-isothiocyanato-N-(2-oxooxolan-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

262.0412 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.04848 158.2
[M+Na]+ 285.03042 165.2
[M-H]- 261.03392 167.1
[M+NH4]+ 280.07502 175.7
[M+K]+ 301.00436 162.8
[M+H-H2O]+ 245.03846 151.3
[M+HCOO]- 307.03940 179.0
[M+CH3COO]- 321.05505 197.5
[M+Na-2H]- 283.01587 159.8
[M]+ 262.04065 159.3
[M]- 262.04175 159.3
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