CID 135508721

5-(3,5-dimethylphenylthio)-4-isopropyl-1-methyl-1h-imidazole-2-carbaldehyde oxime

Structural Information

Molecular Formula
C16H21N3OS
SMILES
CC1=CC(=CC(=C1)SC2=C(N=C(N2C)/C=N/O)C(C)C)C
InChI
InChI=1S/C16H21N3OS/c1-10(2)15-16(19(5)14(18-15)9-17-20)21-13-7-11(3)6-12(4)8-13/h6-10,20H,1-5H3/b17-9+
InChIKey
KZULMYJCTXRKKY-RQZCQDPDSA-N
Compound name
(NE)-N-[[5-(3,5-dimethylphenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

303.14053 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.14781 171.9
[M+Na]+ 326.12975 181.7
[M-H]- 302.13325 177.3
[M+NH4]+ 321.17435 187.5
[M+K]+ 342.10369 176.7
[M+H-H2O]+ 286.13779 164.2
[M+HCOO]- 348.13873 189.1
[M+CH3COO]- 362.15438 209.0
[M+Na-2H]- 324.11520 169.3
[M]+ 303.13998 177.2
[M]- 303.14108 177.2
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

patents stripe