CID 3735442

3,5-dimethyl-1-[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]-1h-pyrazole

Structural Information

Molecular Formula
C15H18N4O4S
SMILES
CC1=CC(=NN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCC3)[N+](=O)[O-])C
InChI
InChI=1S/C15H18N4O4S/c1-11-9-12(2)18(16-11)14-6-5-13(10-15(14)19(20)21)24(22,23)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKey
CELRMDRRDPUSEC-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

350.1049 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11218 175.6
[M+Na]+ 373.09412 186.6
[M+NH4]+ 368.13872 181.1
[M+K]+ 389.06806 186.7
[M-H]- 349.09762 178.5
[M+Na-2H]- 371.07957 180.7
[M]+ 350.10435 178.0
[M]- 350.10545 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

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Patent stripe

No patent data available for this compound.