CID 135631972

2-(((3,5-dimethyl-4h-1,2,4-triazol-4-yl)imino)methyl)-4,6-diiodophenol

Structural Information

Molecular Formula
C11H10I2N4O
SMILES
CC1=NN=C(N1/N=C/C2=C(C(=CC(=C2)I)I)O)C
InChI
InChI=1S/C11H10I2N4O/c1-6-15-16-7(2)17(6)14-5-8-3-9(12)4-10(13)11(8)18/h3-5,18H,1-2H3/b14-5+
InChIKey
GZIQOBBQNZKEHH-LHHJGKSTSA-N
Compound name
2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.8944 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.90168 160.3
[M+Na]+ 490.88362 156.4
[M-H]- 466.88712 152.3
[M+NH4]+ 485.92822 165.6
[M+K]+ 506.85756 164.3
[M+H-H2O]+ 450.89166 146.5
[M+HCOO]- 512.89260 171.8
[M+CH3COO]- 526.90825 217.2
[M+Na-2H]- 488.86907 146.9
[M]+ 467.89385 157.5
[M]- 467.89495 157.5
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.