CID 59069527

Schembl2116966

Structural Information

Molecular Formula
C18H16FN3O4
SMILES
CC1=C(NC(=C1C(=O)NCC(=O)O)C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O
InChI
InChI=1S/C18H16FN3O4/c1-8-14(21-9(2)16(8)18(26)20-7-15(23)24)6-12-11-5-10(19)3-4-13(11)22-17(12)25/h3-6,21H,7H2,1-2H3,(H,20,26)(H,22,25)(H,23,24)/b12-6-
InChIKey
PCPTUYGTADXVFI-SDQBBNPISA-N
Compound name
2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

357.1125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11978 182.4
[M+Na]+ 380.10172 190.4
[M-H]- 356.10522 183.6
[M+NH4]+ 375.14632 195.1
[M+K]+ 396.07566 184.0
[M+H-H2O]+ 340.10976 175.1
[M+HCOO]- 402.11070 197.6
[M+CH3COO]- 416.12635 211.4
[M+Na-2H]- 378.08717 177.9
[M]+ 357.11195 179.7
[M]- 357.11305 179.7
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