CID 9571033

Brn 1606766

Structural Information

Molecular Formula
C18H20BrN3O4
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)N/N=C/C(=C/C4=CC=C(O4)[N+](=O)[O-])/Br
InChI
InChI=1S/C18H20BrN3O4/c19-14(6-15-1-2-16(26-15)22(24)25)10-20-21-17(23)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13H,3-5,7-9H2,(H,21,23)/b14-6-,20-10+
InChIKey
OCGMUUXPFAVYNG-BKQRPXPXSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]adamantane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.06372 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.07100 184.0
[M+Na]+ 444.05294 184.7
[M-H]- 420.05644 185.3
[M+NH4]+ 439.09754 202.8
[M+K]+ 460.02688 172.6
[M+H-H2O]+ 404.06098 186.2
[M+HCOO]- 466.06192 191.6
[M+CH3COO]- 480.07757 224.1
[M+Na-2H]- 442.03839 193.9
[M]+ 421.06317 201.2
[M]- 421.06427 201.2
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.