CID 3071253

Glyoxylic acid, 2-(hexahydro-1,4-thiazepin-4-yl)ethyl ester, 2-(bis(p-chlorophenyl)acetal)

Structural Information

Molecular Formula
C21H21Cl2NO4S
SMILES
C1CSC=CCN1CCOC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H21Cl2NO4S/c22-16-2-6-18(7-3-16)27-21(28-19-8-4-17(23)5-9-19)20(25)26-13-11-24-10-1-14-29-15-12-24/h1-9,14,21H,10-13,15H2
InChIKey
RBGBPGNEPQFOSM-UHFFFAOYSA-N
Compound name
2-(3,5-dihydro-2H-1,4-thiazepin-4-yl)ethyl 2,2-bis(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.05682 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.06410 197.0
[M+Na]+ 476.04604 201.6
[M-H]- 452.04954 204.3
[M+NH4]+ 471.09064 205.3
[M+K]+ 492.01998 201.8
[M+H-H2O]+ 436.05408 188.3
[M+HCOO]- 498.05502 201.3
[M+CH3COO]- 512.07067 222.9
[M+Na-2H]- 474.03149 195.3
[M]+ 453.05627 200.1
[M]- 453.05737 200.1
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.