CID 6918361

Fr-183998

Structural Information

Molecular Formula
C17H19Cl2N5O2S
SMILES
CN(C)CCNC(=O)C1=CC(=CC(=C1)C2=C(SC(=C2)Cl)Cl)C(=O)N=C(N)N
InChI
InChI=1S/C17H19Cl2N5O2S/c1-24(2)4-3-22-15(25)10-5-9(12-8-13(18)27-14(12)19)6-11(7-10)16(26)23-17(20)21/h5-8H,3-4H2,1-2H3,(H,22,25)(H4,20,21,23,26)
InChIKey
WRLFHDDGGGWFLH-UHFFFAOYSA-N
Compound name
3-N-(diaminomethylidene)-5-(2,5-dichlorothiophen-3-yl)-1-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

427.06366 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.07094 200.7
[M+Na]+ 450.05288 207.8
[M+NH4]+ 445.09748 206.2
[M+K]+ 466.02682 202.6
[M-H]- 426.05638 204.8
[M+Na-2H]- 448.03833 204.3
[M]+ 427.06311 203.3
[M]- 427.06421 203.3
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