CID 5742912

N-[(4-bromophenyl)methoxy]-3-(1,2,4-triazol-1-yl)chroman-4-imine

Structural Information

Molecular Formula
C18H15BrN4O2
SMILES
C1C(/C(=N/OCC2=CC=C(C=C2)Br)/C3=CC=CC=C3O1)N4C=NC=N4
InChI
InChI=1S/C18H15BrN4O2/c19-14-7-5-13(6-8-14)9-25-22-18-15-3-1-2-4-17(15)24-10-16(18)23-12-20-11-21-23/h1-8,11-12,16H,9-10H2/b22-18+
InChIKey
NLIIOAWAOSSIPE-RELWKKBWSA-N
Compound name
(E)-N-[(4-bromophenyl)methoxy]-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.03784 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.04512 183.8
[M+Na]+ 421.02706 194.0
[M-H]- 397.03056 194.3
[M+NH4]+ 416.07166 196.1
[M+K]+ 437.00100 183.2
[M+H-H2O]+ 381.03510 179.7
[M+HCOO]- 443.03604 201.6
[M+CH3COO]- 457.05169 195.7
[M+Na-2H]- 419.01251 189.9
[M]+ 398.03729 203.1
[M]- 398.03839 203.1
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.