CID 174351

83950-33-8

Structural Information

Molecular Formula
C28H36N3O2
SMILES
CC1=C(C=CC(=C1)N(CCO)CCO)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C28H36N3O2/c1-21-20-26(31(16-18-32)17-19-33)14-15-27(21)28(22-6-10-24(11-7-22)29(2)3)23-8-12-25(13-9-23)30(4)5/h6-15,20,32-33H,16-19H2,1-5H3/q+1
InChIKey
SAVITPPOOATXJV-UHFFFAOYSA-N
Compound name
[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

446.28076 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.28804 216.9
[M+Na]+ 469.26998 217.7
[M-H]- 445.27348 226.7
[M+NH4]+ 464.31458 224.6
[M+K]+ 485.24392 208.4
[M+H-H2O]+ 429.27802 208.4
[M+HCOO]- 491.27896 237.0
[M+CH3COO]- 505.29461 239.3
[M+Na-2H]- 467.25543 215.5
[M]+ 446.28021 215.5
[M]- 446.28131 215.5
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.