CID 3827663

Kobe0065

Structural Information

Molecular Formula
C15H11ClF3N5O4S
SMILES
CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)
InChIKey
KSJVAYBCXSURMQ-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

894
Patents

449.01724 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.02452 187.3
[M+Na]+ 472.00646 190.6
[M-H]- 448.00996 189.2
[M+NH4]+ 467.05106 194.0
[M+K]+ 487.98040 176.3
[M+H-H2O]+ 432.01450 185.9
[M+HCOO]- 494.01544 199.8
[M+CH3COO]- 508.03109 221.0
[M+Na-2H]- 469.99191 192.6
[M]+ 449.01669 181.6
[M]- 449.01779 181.6
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