CID 11396327

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

Structural Information

Molecular Formula
C19H17ClN4O2
SMILES
C[C@H]1[C@@H](/C(=N\OCC2=CC=C(C=C2)Cl)/C3=CC=CC=C3O1)N4C=NC=N4
InChI
InChI=1S/C19H17ClN4O2/c1-13-19(24-12-21-11-22-24)18(16-4-2-3-5-17(16)26-13)23-25-10-14-6-8-15(20)9-7-14/h2-9,11-13,19H,10H2,1H3/b23-18-/t13-,19-/m0/s1
InChIKey
IKFUTJBWDBPDRQ-WKXKIKMZSA-N
Compound name
(Z,2S,3R)-N-[(4-chlorophenyl)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

368.104 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11128 187.5
[M+Na]+ 391.09322 196.6
[M-H]- 367.09672 195.7
[M+NH4]+ 386.13782 198.0
[M+K]+ 407.06716 191.0
[M+H-H2O]+ 351.10126 175.8
[M+HCOO]- 413.10220 202.3
[M+CH3COO]- 427.11785 197.6
[M+Na-2H]- 389.07867 190.8
[M]+ 368.10345 191.1
[M]- 368.10455 191.1
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.