CID 3447414

302913-14-0

Structural Information

Molecular Formula
C21H15ClN2O3S
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=CS3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H15ClN2O3S/c1-2-27-21(26)15-10-18(20(25)19-7-4-8-28-19)24-12-23-16(11-17(15)24)13-5-3-6-14(22)9-13/h3-12H,2H2,1H3
InChIKey
VKQQKBVOHQIWNV-UHFFFAOYSA-N
Compound name
ethyl 3-(3-chlorophenyl)-7-(thiophene-2-carbonyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0492 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05648 196.8
[M+Na]+ 433.03842 208.2
[M-H]- 409.04192 206.9
[M+NH4]+ 428.08302 211.0
[M+K]+ 449.01236 201.9
[M+H-H2O]+ 393.04646 189.4
[M+HCOO]- 455.04740 209.9
[M+CH3COO]- 469.06305 207.9
[M+Na-2H]- 431.02387 193.9
[M]+ 410.04865 206.6
[M]- 410.04975 206.6
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.