CID 3739392

Isopropyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CCC1=CC(=C2N1N=CC3=CC=CC=C32)C(=O)OC(C)C
InChI
InChI=1S/C17H18N2O2/c1-4-13-9-15(17(20)21-11(2)3)16-14-8-6-5-7-12(14)10-18-19(13)16/h5-11H,4H2,1-3H3
InChIKey
VHKWEZVEHXHLQZ-UHFFFAOYSA-N
Compound name
propan-2-yl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.13684 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 166.7
[M+Na]+ 305.12606 176.6
[M-H]- 281.12956 170.1
[M+NH4]+ 300.17066 184.2
[M+K]+ 321.10000 172.4
[M+H-H2O]+ 265.13410 158.7
[M+HCOO]- 327.13504 186.3
[M+CH3COO]- 341.15069 203.2
[M+Na-2H]- 303.11151 170.4
[M]+ 282.13629 172.1
[M]- 282.13739 172.1
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.