CID 387860

Nsc682071

Structural Information

Molecular Formula
C16H15NO3S
SMILES
C1CC2=C(C=CC3=C2C1=CC=C3)NC(=O)CSCC(=O)O
InChI
InChI=1S/C16H15NO3S/c18-14(8-21-9-15(19)20)17-13-7-5-11-3-1-2-10-4-6-12(13)16(10)11/h1-3,5,7H,4,6,8-9H2,(H,17,18)(H,19,20)
InChIKey
IFCZOPLMDAGMMV-UHFFFAOYSA-N
Compound name
2-[2-(1,2-dihydroacenaphthylen-3-ylamino)-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07727 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 167.7
[M+Na]+ 324.06649 174.0
[M-H]- 300.06999 170.7
[M+NH4]+ 319.11109 186.4
[M+K]+ 340.04043 169.6
[M+H-H2O]+ 284.07453 162.2
[M+HCOO]- 346.07547 182.3
[M+CH3COO]- 360.09112 202.9
[M+Na-2H]- 322.05194 169.9
[M]+ 301.07672 171.4
[M]- 301.07782 171.4
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.