CID 3616961

302913-11-7

Structural Information

Molecular Formula
C27H19N3O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C27H19N3O5/c1-2-35-27(32)22-14-25(26(31)20-8-5-9-21(13-20)30(33)34)29-16-28-23(15-24(22)29)19-11-10-17-6-3-4-7-18(17)12-19/h3-16H,2H2,1H3
InChIKey
HYJWPZBCFYSMQE-UHFFFAOYSA-N
Compound name
ethyl 3-naphthalen-2-yl-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.13248 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.13976 211.5
[M+Na]+ 488.12170 217.0
[M-H]- 464.12520 220.8
[M+NH4]+ 483.16630 218.2
[M+K]+ 504.09564 207.3
[M+H-H2O]+ 448.12974 203.6
[M+HCOO]- 510.13068 230.2
[M+CH3COO]- 524.14633 230.0
[M+Na-2H]- 486.10715 215.4
[M]+ 465.13193 213.9
[M]- 465.13303 213.9
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.