CID 65222

Rhodamine 116

Structural Information

Molecular Formula
C22H18N2O3
SMILES
CNC1=CC2=C(C=C1)C(=C3C=CC(=NC)C=C3O2)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C22H18N2O3/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12,23H,1-2H3,(H,25,26)
InChIKey
QCRIAIGCQBOVLG-UHFFFAOYSA-N
Compound name
2-[3-(methylamino)-6-methyliminoxanthen-9-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

239
Patents

358.13174 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13902 184.5
[M+Na]+ 381.12096 193.1
[M-H]- 357.12446 194.2
[M+NH4]+ 376.16556 197.3
[M+K]+ 397.09490 188.9
[M+H-H2O]+ 341.12900 174.9
[M+HCOO]- 403.12994 206.3
[M+CH3COO]- 417.14559 195.5
[M+Na-2H]- 379.10641 191.2
[M]+ 358.13119 187.0
[M]- 358.13229 187.0
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