CID 73773

Crystal violet lactone

Structural Information

Molecular Formula
C26H29N3O2
SMILES
CN(C)C1=CC=C(C=C1)C2(C3=C(C=C(C=C3)N(C)C)C(=O)O2)C4=CC=C(C=C4)N(C)C
InChI
InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
InChIKey
IPAJDLMMTVZVPP-UHFFFAOYSA-N
Compound name
6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

14208
Patents

415.22598 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23326 204.5
[M+Na]+ 438.21520 210.7
[M-H]- 414.21870 219.9
[M+NH4]+ 433.25980 219.1
[M+K]+ 454.18914 209.7
[M+H-H2O]+ 398.22324 194.5
[M+HCOO]- 460.22418 229.0
[M+CH3COO]- 474.23983 245.1
[M+Na-2H]- 436.20065 205.3
[M]+ 415.22543 209.7
[M]- 415.22653 209.7
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.