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]+ 358.110776 182.2
[M+Na]+ 380.092718 188.1
[M-H]- 356.096224 185.7
[M+NH4]+ 375.137323 198.3
[M+K]+ 396.066658 183.4
[M+H-H2O]+ 340.100760 175.9
[M+HCOO]- 402.101701 197.4
[M+CH3COO]- 416.117351 211.8
[M+Na-2H]- 378.078166 183.8
[M]+ 357.10295142 187.7
[M]- 357.10404858 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.