CID 736580

5432-53-1

Structural Information

Molecular Formula
C12H15NO
SMILES
CC(=O)/C=C/C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3/b5-4+
InChIKey
IAMOQOMGCKCSEJ-SNAWJCMRSA-N
Compound name
(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79
Patents

189.11537 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.122646 142.2
[M+Na]+ 212.104588 149.0
[M-H]- 188.108094 147.3
[M+NH4]+ 207.149193 162.4
[M+K]+ 228.078528 147.5
[M+H-H2O]+ 172.112630 135.9
[M+HCOO]- 234.113571 167.0
[M+CH3COO]- 248.129221 190.3
[M+Na-2H]- 210.090036 146.5
[M]+ 189.11482142 143.5
[M]- 189.11591858 143.5
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