CID 46495153

Dimethyl 2-(perfluoropropyl)-p-benzenedicarbamate

Structural Information

Molecular Formula
C13H11F7N2O4
SMILES
COC(=O)NC1=CC(=C(C=C1)NC(=O)OC)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H11F7N2O4/c1-25-9(23)21-6-3-4-8(22-10(24)26-2)7(5-6)11(14,15)12(16,17)13(18,19)20/h3-5H,1-2H3,(H,21,23)(H,22,24)
InChIKey
SQOWQAGMMNBLLE-UHFFFAOYSA-N
Compound name
methyl N-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(methoxycarbonylamino)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

392.0607 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06798 177.7
[M+Na]+ 415.04992 185.0
[M-H]- 391.05342 172.7
[M+NH4]+ 410.09452 188.3
[M+K]+ 431.02386 183.0
[M+H-H2O]+ 375.05796 165.7
[M+HCOO]- 437.05890 189.9
[M+CH3COO]- 451.07455 221.3
[M+Na-2H]- 413.03537 179.8
[M]+ 392.06015 170.3
[M]- 392.06125 170.3
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.