CID 11988315

473584-10-0

Structural Information

Molecular Formula
C16H25NO5S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)OCCNC(=O)OC(C)(C)C)C
InChI
InChI=1S/C16H25NO5S/c1-11-9-12(2)14(13(3)10-11)23(19,20)21-8-7-17-15(18)22-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKey
PBZZGDPOFJLGAA-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

343.14536 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15264 178.9
[M+Na]+ 366.13458 185.6
[M-H]- 342.13808 182.6
[M+NH4]+ 361.17918 193.0
[M+K]+ 382.10852 183.5
[M+H-H2O]+ 326.14262 172.4
[M+HCOO]- 388.14356 194.2
[M+CH3COO]- 402.15921 212.1
[M+Na-2H]- 364.12003 180.4
[M]+ 343.14481 186.9
[M]- 343.14591 186.9
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