CID 3696342

104753-37-9

Structural Information

Molecular Formula
C17H14N4O2S
SMILES
CC1=C(C(=S)N(N1)C2=CC=CC=C2)C=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O2S/c1-12-16(11-18-13-7-9-15(10-8-13)21(22)23)17(24)20(19-12)14-5-3-2-4-6-14/h2-11,19H,1H3
InChIKey
XFZZBPFHMAYBJI-UHFFFAOYSA-N
Compound name
5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

338.08374 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09102 177.0
[M+Na]+ 361.07296 185.0
[M-H]- 337.07646 185.2
[M+NH4]+ 356.11756 188.9
[M+K]+ 377.04690 173.6
[M+H-H2O]+ 321.08100 172.0
[M+HCOO]- 383.08194 197.0
[M+CH3COO]- 397.09759 204.2
[M+Na-2H]- 359.05841 180.2
[M]+ 338.08319 175.9
[M]- 338.08429 175.9
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

patents stripe