CID 6862711

303107-77-9

Structural Information

Molecular Formula
C15H10BrN5O3S
SMILES
C1=CC(=CC=C1/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br)[N+](=O)[O-]
InChI
InChI=1S/C15H10BrN5O3S/c16-14-6-5-13(25-14)11-7-12(19-18-11)15(22)20-17-8-9-1-3-10(4-2-9)21(23)24/h1-8H,(H,18,19)(H,20,22)/b17-8+
InChIKey
JZUFGPVRTSTOLE-CAOOACKPSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.96878 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.97606 177.4
[M+Na]+ 441.95800 187.5
[M-H]- 417.96150 188.7
[M+NH4]+ 437.00260 191.3
[M+K]+ 457.93194 170.6
[M+H-H2O]+ 401.96604 178.4
[M+HCOO]- 463.96698 198.3
[M+CH3COO]- 477.98263 212.2
[M+Na-2H]- 439.94345 182.9
[M]+ 418.96823 196.5
[M]- 418.96933 196.5
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.