CID 64993272

2-(4-nitro-1h-pyrazol-3-yl)-1,3-thiazole

Structural Information

Molecular Formula
C6H4N4O2S
SMILES
C1=CSC(=N1)C2=C(C=NN2)[N+](=O)[O-]
InChI
InChI=1S/C6H4N4O2S/c11-10(12)4-3-8-9-5(4)6-7-1-2-13-6/h1-3H,(H,8,9)
InChIKey
WNRJFVLIODINOD-UHFFFAOYSA-N
Compound name
2-(4-nitro-1H-pyrazol-5-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0055 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.01278 135.0
[M+Na]+ 218.99472 145.3
[M-H]- 194.99822 138.6
[M+NH4]+ 214.03932 153.0
[M+K]+ 234.96866 138.3
[M+H-H2O]+ 179.00276 132.3
[M+HCOO]- 241.00370 155.7
[M+CH3COO]- 255.01935 170.1
[M+Na-2H]- 216.98017 140.5
[M]+ 196.00495 134.7
[M]- 196.00605 134.7
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.