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]+ 326.12093 173.4
[M+Na]+ 348.10287 181.0
[M-H]- 324.10637 176.8
[M+NH4]+ 343.14747 189.0
[M+K]+ 364.07681 174.9
[M+H-H2O]+ 308.11091 166.5
[M+HCOO]- 370.11185 187.7
[M+CH3COO]- 384.12750 210.3
[M+Na-2H]- 346.08832 176.3
[M]+ 325.11310 176.7
[M]- 325.11420 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.