CID 10447377

4h-4a,7-methanooxazirino[3,2-i][2,1]benzisothiazole, 8,8-dichlorotetrahydro-9,9-dimethyl-, 3,3-dioxide, (2r,4as,7s,8ar)-

Structural Information

Molecular Formula
C10H13Cl2NO3S
SMILES
CC1([C@@H]2CC[C@]13CS(=O)(=O)N4[C@@]3(C2(Cl)Cl)O4)C
InChI
InChI=1S/C10H13Cl2NO3S/c1-7(2)6-3-4-8(7)5-17(14,15)13-10(8,16-13)9(6,11)12/h6H,3-5H2,1-2H3/t6-,8-,10+,13?/m0/s1
InChIKey
HAMBQYFZDBYWHU-CNLAJYNUSA-N
Compound name
(1S,6R,8S)-7,7-dichloro-11,11-dimethyl-5-oxa-3lambda6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

256
Patents

296.99933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00661 150.9
[M+Na]+ 319.98855 165.3
[M-H]- 295.99205 156.8
[M+NH4]+ 315.03315 176.9
[M+K]+ 335.96249 162.9
[M+H-H2O]+ 279.99659 152.6
[M+HCOO]- 341.99753 153.4
[M+CH3COO]- 356.01318 164.1
[M+Na-2H]- 317.97400 157.0
[M]+ 296.99878 162.9
[M]- 296.99988 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe