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 181.1
[M+Na]+ 373.09412 188.5
[M-H]- 349.09762 188.6
[M+NH4]+ 368.13872 193.3
[M+K]+ 389.06806 180.6
[M+H-H2O]+ 333.10216 177.7
[M+HCOO]- 395.10310 196.6
[M+CH3COO]- 409.11875 202.2
[M+Na-2H]- 371.07957 182.4
[M]+ 350.10435 180.9
[M]- 350.10545 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

literature stripe

Patent stripe

No patent data available for this compound.