CID 192501

150993-62-7

Structural Information

Molecular Formula
C13H15ClN4O4S
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC[C@@H]3C(=O)Cl
InChI
InChI=1S/C13H15ClN4O4S/c1-17(2)23(20,21)10-6-5-8(11-12(10)16-22-15-11)18-7-3-4-9(18)13(14)19/h5-6,9H,3-4,7H2,1-2H3/t9-/m1/s1
InChIKey
ZPBKQTOHYMFDLD-SECBINFHSA-N
Compound name
(2R)-1-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]pyrrolidine-2-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

358.05026 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05754 179.4
[M+Na]+ 381.03948 189.9
[M-H]- 357.04298 186.8
[M+NH4]+ 376.08408 193.4
[M+K]+ 397.01342 188.1
[M+H-H2O]+ 341.04752 173.2
[M+HCOO]- 403.04846 190.1
[M+CH3COO]- 417.06411 211.7
[M+Na-2H]- 379.02493 180.0
[M]+ 358.04971 187.9
[M]- 358.05081 187.9
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