CID 16728314

(2s,3r)-7-chloro-n-[(2,4-dichlorophenyl)methoxy]-2-methyl-3-(4h-1,2,4-triazol-1-ium-1-yl)chroman-4-imine

Structural Information

Molecular Formula
C19H16Cl3N4O2
SMILES
C[C@H]1[C@@H](/C(=N\OCC2=C(C=C(C=C2)Cl)Cl)/C3=C(O1)C=C(C=C3)Cl)[N+]4=CN=CN4
InChI
InChI=1S/C19H15Cl3N4O2/c1-11-19(26-10-23-9-24-26)18(15-5-4-14(21)7-17(15)28-11)25-27-8-12-2-3-13(20)6-16(12)22/h2-7,9-11,19H,8H2,1H3/p+1/b25-18-/t11-,19-/m0/s1
InChIKey
OOSFUBFGWOBVIG-WHUBKRRASA-O
Compound name
(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-2-methyl-3-(1H-1,2,4-triazol-2-ium-2-yl)-2,3-dihydrochromen-4-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.03387 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.04115 202.4
[M+Na]+ 460.02309 211.5
[M-H]- 436.02659 207.3
[M+NH4]+ 455.06769 210.0
[M+K]+ 475.99703 199.7
[M+H-H2O]+ 420.03113 194.2
[M+HCOO]- 482.03207 204.3
[M+CH3COO]- 496.04772 219.3
[M+Na-2H]- 458.00854 204.1
[M]+ 437.03332 205.2
[M]- 437.03442 205.2
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.