CID 1268237

369402-96-0

Structural Information

Molecular Formula
C21H21NO6S
SMILES
C1CS(=O)(=O)CCC1(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C21H21NO6S/c23-19(24)21(9-11-29(26,27)12-10-21)22-20(25)28-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,25)(H,23,24)
InChIKey
BZCDXKNKTDBVSF-UHFFFAOYSA-N
Compound name
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

415.10895 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.116226 193.0
[M+Na]+ 438.098168 199.0
[M-H]- 414.101674 199.0
[M+NH4]+ 433.142773 209.7
[M+K]+ 454.072108 195.0
[M+H-H2O]+ 398.106210 186.9
[M+HCOO]- 460.107151 205.0
[M+CH3COO]- 474.122801 218.8
[M+Na-2H]- 436.083616 196.3
[M]+ 415.10840142 195.4
[M]- 415.10949858 195.4
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

patents stripe