CID 393081

Nsc694466

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CCOC(=O)C1=CC(=C(N1)C2=CC(=NO2)C)C3CCN(C3=O)CC=C
InChI
InChI=1S/C18H21N3O4/c1-4-7-21-8-6-12(17(21)22)13-10-14(18(23)24-5-2)19-16(13)15-9-11(3)20-25-15/h4,9-10,12,19H,1,5-8H2,2-3H3
InChIKey
LCPLACSTDUORKO-UHFFFAOYSA-N
Compound name
ethyl 5-(3-methyl-1,2-oxazol-5-yl)-4-(2-oxo-1-prop-2-enylpyrrolidin-3-yl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1532 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.160476 179.9
[M+Na]+ 366.142418 188.5
[M-H]- 342.145924 186.9
[M+NH4]+ 361.187023 192.8
[M+K]+ 382.116358 185.4
[M+H-H2O]+ 326.150460 172.4
[M+HCOO]- 388.151401 199.2
[M+CH3COO]- 402.167051 208.5
[M+Na-2H]- 364.127866 174.8
[M]+ 343.15265142 184.0
[M]- 343.15374858 184.0
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

No patent data available for this compound.