CID 85699942

180576-11-8

Structural Information

Molecular Formula
C19H19NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCSCC(=O)O
InChI
InChI=1S/C19H19NO4S/c21-18(22)12-25-10-9-20-19(23)24-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,20,23)(H,21,22)
InChIKey
ZXLLBDQWPUFJGL-UHFFFAOYSA-N
Compound name
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.1035 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11078 182.2
[M+Na]+ 380.09272 188.1
[M-H]- 356.09622 185.7
[M+NH4]+ 375.13732 198.3
[M+K]+ 396.06666 183.4
[M+H-H2O]+ 340.10076 175.9
[M+HCOO]- 402.10170 197.4
[M+CH3COO]- 416.11735 211.8
[M+Na-2H]- 378.07817 183.8
[M]+ 357.10295 187.7
[M]- 357.10405 187.7
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.