CID 11213469

(2s,3r)-n-[(2,4-dichlorophenyl)methoxy]-2-methyl-3-(1,2,4-triazol-1-yl)chroman-4-imine

Structural Information

Molecular Formula
C19H16Cl2N4O2
SMILES
C[C@H]1[C@@H](/C(=N\OCC2=C(C=C(C=C2)Cl)Cl)/C3=CC=CC=C3O1)N4C=NC=N4
InChI
InChI=1S/C19H16Cl2N4O2/c1-12-19(25-11-22-10-23-25)18(15-4-2-3-5-17(15)27-12)24-26-9-13-6-7-14(20)8-16(13)21/h2-8,10-12,19H,9H2,1H3/b24-18-/t12-,19-/m0/s1
InChIKey
ZKOCSDGACYAQFW-HAGLMOCSSA-N
Compound name
(Z,2S,3R)-N-[(2,4-dichlorophenyl)methoxy]-2-methyl-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

402.06503 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07231 195.1
[M+Na]+ 425.05425 205.2
[M-H]- 401.05775 202.6
[M+NH4]+ 420.09885 204.9
[M+K]+ 441.02819 198.9
[M+H-H2O]+ 385.06229 183.6
[M+HCOO]- 447.06323 204.4
[M+CH3COO]- 461.07888 204.4
[M+Na-2H]- 423.03970 196.6
[M]+ 402.06448 200.2
[M]- 402.06558 200.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.