CID 16075070

Chembl378114

Structural Information

Molecular Formula
C11H11Cl2N5O3S
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O)C3=NNN=N3
InChI
InChI=1S/C11H11Cl2N5O3S/c12-6-4-7(13)10(19)9(5-6)22(20,21)18-3-1-2-8(18)11-14-16-17-15-11/h4-5,8,19H,1-3H2,(H,14,15,16,17)/t8-/m0/s1
InChIKey
PVAMJWSWTDXDMD-QMMMGPOBSA-N
Compound name
2,4-dichloro-6-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]sulfonylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

362.99597 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.00325 178.0
[M+Na]+ 385.98519 189.0
[M-H]- 361.98869 180.2
[M+NH4]+ 381.02979 188.1
[M+K]+ 401.95913 182.7
[M+H-H2O]+ 345.99323 170.3
[M+HCOO]- 407.99417 178.6
[M+CH3COO]- 422.00982 187.0
[M+Na-2H]- 383.97064 175.2
[M]+ 362.99542 179.8
[M]- 362.99652 179.8
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

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