CID 6510241

Methyl 4-(((1-butyl-2-pyrrolidinylidene)amino)sulfonyl)benzoate

Structural Information

Molecular Formula
C16H22N2O4S
SMILES
CCCCN\1CCC/C1=N/S(=O)(=O)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C16H22N2O4S/c1-3-4-11-18-12-5-6-15(18)17-23(20,21)14-9-7-13(8-10-14)16(19)22-2/h7-10H,3-6,11-12H2,1-2H3/b17-15-
InChIKey
BHRCXEJEISUWAX-ICFOKQHNSA-N
Compound name
methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.13004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13732 179.4
[M+Na]+ 361.11926 187.6
[M+NH4]+ 356.16386 184.7
[M+K]+ 377.09320 182.7
[M-H]- 337.12276 180.3
[M+Na-2H]- 359.10471 183.0
[M]+ 338.12949 180.9
[M]- 338.13059 180.9
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.

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No patent data available for this compound.