CID 4310

N-(m-trifluoromethylphenyl) phenoxazine-4,6-dicarboxylic acid

Structural Information

Molecular Formula
C21H12F3NO5
SMILES
C1=CC(=CC(=C1)N2C3=CC=CC(=C3OC4=C(C=CC=C42)C(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
InChIKey
NQOOJFXBGLOGTC-UHFFFAOYSA-N
Compound name
10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

415.06674 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07402 193.6
[M+Na]+ 438.05596 202.2
[M-H]- 414.05946 195.3
[M+NH4]+ 433.10056 201.4
[M+K]+ 454.02990 197.7
[M+H-H2O]+ 398.06400 182.0
[M+HCOO]- 460.06494 202.4
[M+CH3COO]- 474.08059 222.1
[M+Na-2H]- 436.04141 196.4
[M]+ 415.06619 191.3
[M]- 415.06729 191.3
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