CID 13336

Disulfide, bis[2-nitro-4-(trifluoromethyl)phenyl]

Structural Information

Molecular Formula
C14H6F6N2O4S2
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])SSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H6F6N2O4S2/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-28-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
InChIKey
YDCXWQUDQRHVHZ-UHFFFAOYSA-N
Compound name
2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

15
Patents

443.96732 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.97460 181.0
[M+Na]+ 466.95654 186.4
[M-H]- 442.96004 179.2
[M+NH4]+ 462.00114 188.0
[M+K]+ 482.93048 171.1
[M+H-H2O]+ 426.96458 176.3
[M+HCOO]- 488.96552 186.5
[M+CH3COO]- 502.98117 213.4
[M+Na-2H]- 464.94199 185.7
[M]+ 443.96677 172.0
[M]- 443.96787 172.0
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