CID 44721960

307975-61-7

Structural Information

Molecular Formula
C17H13N5O3S
SMILES
C1=CC=C(C(=C1)/C=C/C=N/NC(=O)C2=NNC(=C2)C3=CC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O3S/c23-17(14-11-13(19-20-14)16-8-4-10-26-16)21-18-9-3-6-12-5-1-2-7-15(12)22(24)25/h1-11H,(H,19,20)(H,21,23)/b6-3+,18-9+
InChIKey
NUQRVDCXBVGBML-AMCNJHSVSA-N
Compound name
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0739 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08118 182.7
[M+Na]+ 390.06312 188.6
[M-H]- 366.06662 191.3
[M+NH4]+ 385.10772 194.4
[M+K]+ 406.03706 178.5
[M+H-H2O]+ 350.07116 177.7
[M+HCOO]- 412.07210 205.4
[M+CH3COO]- 426.08775 207.1
[M+Na-2H]- 388.04857 186.2
[M]+ 367.07335 182.3
[M]- 367.07445 182.3
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.