CID 6869478

307975-79-7

Structural Information

Molecular Formula
C18H16BrN5O
SMILES
CN1C=CC=C1C2=NNC(=C2)C(=O)N/N=C/C(=C/C3=CC=CC=C3)/Br
InChI
InChI=1S/C18H16BrN5O/c1-24-9-5-8-17(24)15-11-16(22-21-15)18(25)23-20-12-14(19)10-13-6-3-2-4-7-13/h2-12H,1H3,(H,21,22)(H,23,25)/b14-10-,20-12+
InChIKey
UQWXPNZEXNOVML-OOAUROHBSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.05383 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06111 183.1
[M+Na]+ 420.04305 192.9
[M-H]- 396.04655 192.5
[M+NH4]+ 415.08765 196.8
[M+K]+ 436.01699 179.6
[M+H-H2O]+ 380.05109 179.1
[M+HCOO]- 442.05203 205.1
[M+CH3COO]- 456.06768 194.9
[M+Na-2H]- 418.02850 185.8
[M]+ 397.05328 201.4
[M]- 397.05438 201.4
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.