CID 3005359

Nsc694953

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CC(=O)C1=CC=CN1/C=C(/C2=CC=CN2)\OC(=O)OC(C)(C)C
InChI
InChI=1S/C17H20N2O4/c1-12(20)14-8-6-10-19(14)11-15(13-7-5-9-18-13)22-16(21)23-17(2,3)4/h5-11,18H,1-4H3/b15-11-
InChIKey
SSHJBBRAFONJSP-PTNGSMBKSA-N
Compound name
[(Z)-2-(2-acetylpyrrol-1-yl)-1-(1H-pyrrol-2-yl)ethenyl] tert-butyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1423 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 175.4
[M+Na]+ 339.13152 182.0
[M-H]- 315.13502 179.1
[M+NH4]+ 334.17612 189.9
[M+K]+ 355.10546 179.6
[M+H-H2O]+ 299.13956 168.1
[M+HCOO]- 361.14050 194.5
[M+CH3COO]- 375.15615 200.6
[M+Na-2H]- 337.11697 174.4
[M]+ 316.14175 179.0
[M]- 316.14285 179.0
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.