CID 40927

Brn 0441264

Structural Information

Molecular Formula
C22H16ClNO2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(NC4=C3C=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C22H16ClNO2/c23-16-11-12-18-17(13-16)20(21(24-18)22(25)26)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,24H,(H,25,26)
InChIKey
HUHIALYJJLCTRP-UHFFFAOYSA-N
Compound name
3-benzhydryl-5-chloro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.08694 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09422 183.8
[M+Na]+ 384.07616 192.5
[M-H]- 360.07966 191.0
[M+NH4]+ 379.12076 196.8
[M+K]+ 400.05010 183.9
[M+H-H2O]+ 344.08420 175.5
[M+HCOO]- 406.08514 198.3
[M+CH3COO]- 420.10079 193.9
[M+Na-2H]- 382.06161 185.3
[M]+ 361.08639 185.4
[M]- 361.08749 185.4
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.