CID 34175941

1956307-48-4

Structural Information

Molecular Formula
C7H6F3N3
SMILES
C1C2=CN=C(N=C2CN1)C(F)(F)F
InChI
InChI=1S/C7H6F3N3/c8-7(9,10)6-12-2-4-1-11-3-5(4)13-6/h2,11H,1,3H2
InChIKey
WAXINHRGKZWFCJ-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

189.05138 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.05866 135.7
[M+Na]+ 212.04060 145.5
[M-H]- 188.04410 131.2
[M+NH4]+ 207.08520 153.5
[M+K]+ 228.01454 141.5
[M+H-H2O]+ 172.04864 126.1
[M+HCOO]- 234.04958 149.9
[M+CH3COO]- 248.06523 177.7
[M+Na-2H]- 210.02605 142.0
[M]+ 189.05083 129.1
[M]- 189.05193 129.1
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

patents stripe