CID 298025

Nsc169651

Structural Information

Molecular Formula
C20H21NO2S
SMILES
CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CSCCC(C(=O)O)N
InChI
InChI=1S/C20H21NO2S/c1-13-14-6-2-4-8-16(14)18(17-9-5-3-7-15(13)17)12-24-11-10-19(21)20(22)23/h2-9,19H,10-12,21H2,1H3,(H,22,23)
InChIKey
XUHLTCBCCKHJRA-UHFFFAOYSA-N
Compound name
2-amino-4-[(10-methylanthracen-9-yl)methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1293 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13658 177.8
[M+Na]+ 362.11852 185.0
[M-H]- 338.12202 181.1
[M+NH4]+ 357.16312 192.8
[M+K]+ 378.09246 178.7
[M+H-H2O]+ 322.12656 170.7
[M+HCOO]- 384.12750 191.9
[M+CH3COO]- 398.14315 213.2
[M+Na-2H]- 360.10397 180.2
[M]+ 339.12875 181.5
[M]- 339.12985 181.5
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.