CID 17040197

2-[4-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)thian-4-yl]acetic acid

Structural Information

Molecular Formula
C22H23NO4S
SMILES
C1CSCCC1(CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C22H23NO4S/c24-20(25)13-22(9-11-28-12-10-22)23-21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25)
InChIKey
MOZSRIGQQHPMTM-UHFFFAOYSA-N
Compound name
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.13477 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14205 192.0
[M+Na]+ 420.12399 195.8
[M-H]- 396.12749 197.5
[M+NH4]+ 415.16859 207.6
[M+K]+ 436.09793 191.0
[M+H-H2O]+ 380.13203 185.2
[M+HCOO]- 442.13297 203.3
[M+CH3COO]- 456.14862 200.1
[M+Na-2H]- 418.10944 193.2
[M]+ 397.13422 192.2
[M]- 397.13532 192.2
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.