CID 42271

Ru 4571

Structural Information

Molecular Formula
C19H15Cl2NO3
SMILES
CC1=C(C2=C(N1C(C)C(=O)O)C=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H15Cl2NO3/c1-10-17(18(23)12-3-5-13(20)6-4-12)15-8-7-14(21)9-16(15)22(10)11(2)19(24)25/h3-9,11H,1-2H3,(H,24,25)
InChIKey
MAOXMLVXRLEXEV-UHFFFAOYSA-N
Compound name
2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0429 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.05018 181.7
[M+Na]+ 398.03212 193.0
[M-H]- 374.03562 187.4
[M+NH4]+ 393.07672 196.4
[M+K]+ 414.00606 185.9
[M+H-H2O]+ 358.04016 175.8
[M+HCOO]- 420.04110 191.9
[M+CH3COO]- 434.05675 215.2
[M+Na-2H]- 396.01757 180.1
[M]+ 375.04235 189.0
[M]- 375.04345 189.0
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