CID 11970162

Dichloro(hydroxymethyl)[?]ol

Structural Information

Molecular Formula
C12H12Cl2N2O3S
SMILES
C1=C2C(=CC(=C1Cl)Cl)N3[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)SC3N2
InChI
InChI=1S/C12H12Cl2N2O3S/c13-4-1-6-7(2-5(4)14)16-11-10(20-12(16)15-6)9(18)8(3-17)19-11/h1-2,8-12,15,17-18H,3H2/t8-,9-,10+,11-,12?/m1/s1
InChIKey
PPQDWIPFCNYSQS-OZRWLHRGSA-N
Compound name
(11S,12R,13R,15R)-4,5-dichloro-13-(hydroxymethyl)-14-oxa-10-thia-1,8-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.99457 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00185 173.6
[M+Na]+ 356.98379 185.6
[M-H]- 332.98729 175.2
[M+NH4]+ 352.02839 192.9
[M+K]+ 372.95773 180.4
[M+H-H2O]+ 316.99183 172.6
[M+HCOO]- 378.99277 173.2
[M+CH3COO]- 393.00842 184.0
[M+Na-2H]- 354.96924 169.8
[M]+ 333.99402 178.0
[M]- 333.99512 178.0
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.