CID 6883299

Mls000780459

Structural Information

Molecular Formula
C13H15N5O3S
SMILES
CC(C)(C)C1=CC(=NN1)C(=O)N/N=C/C2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C13H15N5O3S/c1-13(2,3)10-6-9(15-16-10)12(19)17-14-7-8-4-5-11(22-8)18(20)21/h4-7H,1-3H3,(H,15,16)(H,17,19)/b14-7+
InChIKey
TZKXXUQEUSIOGI-VGOFMYFVSA-N
Compound name
5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

321.08957 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.096846 172.5
[M+Na]+ 344.078788 179.0
[M-H]- 320.082294 178.3
[M+NH4]+ 339.123393 186.8
[M+K]+ 360.052728 171.5
[M+H-H2O]+ 304.086830 169.1
[M+HCOO]- 366.087771 193.4
[M+CH3COO]- 380.103421 200.2
[M+Na-2H]- 342.064236 177.0
[M]+ 321.08902142 173.1
[M]- 321.09011858 173.1
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.