CID 3646529

4-(heptafluoropropyl)-1,3-dihydro-2h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula
C12H7F7N2O
SMILES
C1C(=NC2=CC=CC=C2NC1=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F7N2O/c13-10(14,11(15,16)12(17,18)19)8-5-9(22)21-7-4-2-1-3-6(7)20-8/h1-4H,5H2,(H,21,22)
InChIKey
OVKVVQHYQFDCIJ-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

2
Patents

328.04465 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05193 152.1
[M+Na]+ 351.03387 160.8
[M-H]- 327.03737 146.2
[M+NH4]+ 346.07847 163.2
[M+K]+ 367.00781 160.0
[M+H-H2O]+ 311.04191 140.8
[M+HCOO]- 373.04285 158.7
[M+CH3COO]- 387.05850 205.2
[M+Na-2H]- 349.01932 158.3
[M]+ 328.04410 139.0
[M]- 328.04520 139.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe