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]+ 351.112176 181.1
[M+Na]+ 373.094118 188.5
[M-H]- 349.097624 188.6
[M+NH4]+ 368.138723 193.3
[M+K]+ 389.068058 180.6
[M+H-H2O]+ 333.102160 177.7
[M+HCOO]- 395.103101 196.6
[M+CH3COO]- 409.118751 202.2
[M+Na-2H]- 371.079566 182.4
[M]+ 350.10435142 180.9
[M]- 350.10544858 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.