CID 9564488

303106-39-0

Structural Information

Molecular Formula
C15H10ClN5O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl
InChI
InChI=1S/C15H10ClN5O3S/c16-14-5-4-13(25-14)11-7-12(19-18-11)15(22)20-17-8-9-2-1-3-10(6-9)21(23)24/h1-8H,(H,18,19)(H,20,22)/b17-8+
InChIKey
JGXORVAUKGMVSC-CAOOACKPSA-N
Compound name
5-(5-chlorothiophen-2-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0193 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02658 183.5
[M+Na]+ 398.00852 190.9
[M-H]- 374.01202 192.3
[M+NH4]+ 393.05312 195.8
[M+K]+ 413.98246 180.7
[M+H-H2O]+ 358.01656 179.5
[M+HCOO]- 420.01750 201.8
[M+CH3COO]- 434.03315 207.5
[M+Na-2H]- 395.99397 186.4
[M]+ 375.01875 185.6
[M]- 375.01985 185.6
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.