CID 9574215

Bay r 3783

Structural Information

Molecular Formula
C15H19ClN4O2
SMILES
CC(C)(/C=N/OC)C(CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C15H19ClN4O2/c1-14(2,8-19-22-3)15(21,9-20-11-17-10-18-20)12-4-6-13(16)7-5-12/h4-8,10-11,21H,9H2,1-3H3/b19-8+
InChIKey
IULXCMVDEVQTBV-UFWORHAWSA-N
Compound name
(4E)-2-(4-chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

322.11966 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12694 176.7
[M+Na]+ 345.10888 184.2
[M-H]- 321.11238 179.5
[M+NH4]+ 340.15348 189.0
[M+K]+ 361.08282 179.6
[M+H-H2O]+ 305.11692 167.6
[M+HCOO]- 367.11786 191.0
[M+CH3COO]- 381.13351 206.1
[M+Na-2H]- 343.09433 182.6
[M]+ 322.11911 180.8
[M]- 322.12021 180.8
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

patents stripe