CID 4122518

304645-45-2

Structural Information

Molecular Formula
C23H23N5O5S
SMILES
CC1=C(C(=NN1C(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])C)SC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H23N5O5S/c1-15-22(34-19-9-7-18(8-10-19)27(30)31)16(2)26(24-15)23(29)17-6-11-20(21(14-17)28(32)33)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13H2,1-2H3
InChIKey
USIIIQMBLQOZGJ-UHFFFAOYSA-N
Compound name
[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.142 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.14928 214.2
[M+Na]+ 504.13122 215.4
[M-H]- 480.13472 222.7
[M+NH4]+ 499.17582 216.8
[M+K]+ 520.10516 201.5
[M+H-H2O]+ 464.13926 211.0
[M+HCOO]- 526.14020 225.8
[M+CH3COO]- 540.15585 224.6
[M+Na-2H]- 502.11667 215.1
[M]+ 481.14145 208.8
[M]- 481.14255 208.8
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.