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

7
Patents

415.10895 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11623 193.0
[M+Na]+ 438.09817 199.0
[M-H]- 414.10167 199.0
[M+NH4]+ 433.14277 209.7
[M+K]+ 454.07211 195.0
[M+H-H2O]+ 398.10621 186.9
[M+HCOO]- 460.10715 205.0
[M+CH3COO]- 474.12280 218.8
[M+Na-2H]- 436.08362 196.3
[M]+ 415.10840 195.4
[M]- 415.10950 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