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 179.6
[M+Na]+ 361.11926 185.6
[M-H]- 337.12276 186.0
[M+NH4]+ 356.16386 194.4
[M+K]+ 377.09320 182.6
[M+H-H2O]+ 321.12730 172.0
[M+HCOO]- 383.12824 196.4
[M+CH3COO]- 397.14389 209.6
[M+Na-2H]- 359.10471 179.2
[M]+ 338.12949 183.8
[M]- 338.13059 183.8
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.