CID 6483678

Chembl190016

Structural Information

Molecular Formula
C21H19F6N7
SMILES
CN1C(=CC=C1C2=CC(=C(C=C2)N=C(N)N)C(F)(F)F)C3=CC(=C(C=C3)N=C(N)N)C(F)(F)F
InChI
InChI=1S/C21H19F6N7/c1-34-16(10-2-4-14(32-18(28)29)12(8-10)20(22,23)24)6-7-17(34)11-3-5-15(33-19(30)31)13(9-11)21(25,26)27/h2-9H,1H3,(H4,28,29,32)(H4,30,31,33)
InChIKey
XMLVCDPQBVXIAL-UHFFFAOYSA-N
Compound name
2-[4-[5-[4-(diaminomethylideneamino)-3-(trifluoromethyl)phenyl]-1-methylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.1606 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.16788 208.3
[M+Na]+ 506.14982 215.5
[M-H]- 482.15332 211.5
[M+NH4]+ 501.19442 215.3
[M+K]+ 522.12376 209.4
[M+H-H2O]+ 466.15786 193.8
[M+HCOO]- 528.15880 226.3
[M+CH3COO]- 542.17445 256.0
[M+Na-2H]- 504.13527 205.4
[M]+ 483.16005 196.6
[M]- 483.16115 196.6
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.