CID 122164289

Tert-butyl 7-(chlorosulfonyl)-3,4-dihydro-2h-1,4-benzoxazine-4-carboxylate

Structural Information

Molecular Formula
C13H16ClNO5S
SMILES
CC(C)(C)OC(=O)N1CCOC2=C1C=CC(=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H16ClNO5S/c1-13(2,3)20-12(16)15-6-7-19-11-8-9(21(14,17)18)4-5-10(11)15/h4-5,8H,6-7H2,1-3H3
InChIKey
LHPRGZUITFAKOY-UHFFFAOYSA-N
Compound name
tert-butyl 7-chlorosulfonyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.04376 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05104 169.3
[M+Na]+ 356.03298 177.7
[M-H]- 332.03648 173.4
[M+NH4]+ 351.07758 183.2
[M+K]+ 372.00692 175.8
[M+H-H2O]+ 316.04102 164.3
[M+HCOO]- 378.04196 175.5
[M+CH3COO]- 392.05761 201.8
[M+Na-2H]- 354.01843 174.7
[M]+ 333.04321 176.1
[M]- 333.04431 176.1
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.