CID 122164289

1955540-74-5

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]+ 334.051036 169.3
[M+Na]+ 356.032978 177.7
[M-H]- 332.036484 173.4
[M+NH4]+ 351.077583 183.2
[M+K]+ 372.006918 175.8
[M+H-H2O]+ 316.041020 164.3
[M+HCOO]- 378.041961 175.5
[M+CH3COO]- 392.057611 201.8
[M+Na-2H]- 354.018426 174.7
[M]+ 333.04321142 176.1
[M]- 333.04430858 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.