CID 2809253

Ns00017853

Structural Information

Molecular Formula
C14H11F6N5O2S
SMILES
C1=CC(=CC=C1NC(=O)ON=C(CN2C=CC(=N2)C(F)(F)F)N)SC(F)(F)F
InChI
InChI=1S/C14H11F6N5O2S/c15-13(16,17)10-5-6-25(23-10)7-11(21)24-27-12(26)22-8-1-3-9(4-2-8)28-14(18,19)20/h1-6H,7H2,(H2,21,24)(H,22,26)
InChIKey
HYWDGRTWXKHAOW-UHFFFAOYSA-N
Compound name
[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

427.05377 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.061046 186.1
[M+Na]+ 450.042988 193.2
[M-H]- 426.046494 183.8
[M+NH4]+ 445.087593 194.9
[M+K]+ 466.016928 188.2
[M+H-H2O]+ 410.051030 172.4
[M+HCOO]- 472.051971 196.7
[M+CH3COO]- 486.067621 227.9
[M+Na-2H]- 448.028436 186.0
[M]+ 427.05322142 180.8
[M]- 427.05431858 180.8
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

No patent data available for this compound.