CID 294732

Nsc163653

Structural Information

Molecular Formula
C19H19NO2S
SMILES
CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CSCC(C(=O)O)N
InChI
InChI=1S/C19H19NO2S/c1-12-13-6-2-4-8-15(13)17(10-23-11-18(20)19(21)22)16-9-5-3-7-14(12)16/h2-9,18H,10-11,20H2,1H3,(H,21,22)
InChIKey
GCQPHJUQWNTOPD-UHFFFAOYSA-N
Compound name
2-amino-3-[(10-methylanthracen-9-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.11365 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.120926 173.4
[M+Na]+ 348.102868 181.0
[M-H]- 324.106374 176.8
[M+NH4]+ 343.147473 189.0
[M+K]+ 364.076808 174.9
[M+H-H2O]+ 308.110910 166.5
[M+HCOO]- 370.111851 187.7
[M+CH3COO]- 384.127501 210.3
[M+Na-2H]- 346.088316 176.3
[M]+ 325.11310142 176.7
[M]- 325.11419858 176.7
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.