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 203.6
[M+Na]+ 450.05288 209.2
[M-H]- 426.05638 211.9
[M+NH4]+ 445.09748 216.6
[M+K]+ 466.02682 204.0
[M+H-H2O]+ 410.06092 196.9
[M+HCOO]- 472.06186 216.3
[M+CH3COO]- 486.07751 238.9
[M+Na-2H]- 448.03833 198.5
[M]+ 427.06311 208.1
[M]- 427.06421 208.1
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