CID 5175343

Benzyl n-(4-(p-tosyloxy)cyclohexyl)carbamate

Structural Information

Molecular Formula
C21H25NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CCC(CC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H25NO5S/c1-16-7-13-20(14-8-16)28(24,25)27-19-11-9-18(10-12-19)22-21(23)26-15-17-5-3-2-4-6-17/h2-8,13-14,18-19H,9-12,15H2,1H3,(H,22,23)
InChIKey
CMYNAYOIFBSOQQ-UHFFFAOYSA-N
Compound name
[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14536 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15264 193.6
[M+Na]+ 426.13458 196.5
[M-H]- 402.13808 201.8
[M+NH4]+ 421.17918 203.5
[M+K]+ 442.10852 192.7
[M+H-H2O]+ 386.14262 184.2
[M+HCOO]- 448.14356 207.6
[M+CH3COO]- 462.15921 219.1
[M+Na-2H]- 424.12003 194.8
[M]+ 403.14481 194.2
[M]- 403.14591 194.2
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.