CID 4060329

1,3-bis(4-nitro-2-(trifluoromethyl)phenyl)urea

Structural Information

Molecular Formula
C15H8F6N4O5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C15H8F6N4O5/c16-14(17,18)9-5-7(24(27)28)1-3-11(9)22-13(26)23-12-4-2-8(25(29)30)6-10(12)15(19,20)21/h1-6H,(H2,22,23,26)
InChIKey
KNPDCHUYOYOZIA-UHFFFAOYSA-N
Compound name
1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

438.0399 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.04718 180.2
[M+Na]+ 461.02912 185.5
[M-H]- 437.03262 179.7
[M+NH4]+ 456.07372 205.5
[M+K]+ 477.00306 173.5
[M+H-H2O]+ 421.03716 176.3
[M+HCOO]- 483.03810 197.4
[M+CH3COO]- 497.05375 217.9
[M+Na-2H]- 459.01457 188.3
[M]+ 438.03935 169.0
[M]- 438.04045 169.0
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