CID 9567645

Chembl424381

Structural Information

Molecular Formula
C18H18N8S
SMILES
C1=CC(=CC=C1/C=N/N=C(N)N)C2=CC3=C(S2)C=C(C=C3)/C=N/N=C(N)N
InChI
InChI=1S/C18H18N8S/c19-17(20)25-23-9-11-1-4-13(5-2-11)16-8-14-6-3-12(7-15(14)27-16)10-24-26-18(21)22/h1-10H,(H4,19,20,25)(H4,21,22,26)/b23-9+,24-10+
InChIKey
LACOGWPZIPYJQK-WDBPGAOMSA-N
Compound name
2-[(E)-[4-[6-[(E)-(diaminomethylidenehydrazinylidene)methyl]-1-benzothiophen-2-yl]phenyl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

378.1375 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14478 181.4
[M+Na]+ 401.12672 187.2
[M-H]- 377.13022 192.4
[M+NH4]+ 396.17132 195.6
[M+K]+ 417.10066 182.5
[M+H-H2O]+ 361.13476 171.1
[M+HCOO]- 423.13570 210.6
[M+CH3COO]- 437.15135 242.6
[M+Na-2H]- 399.11217 185.8
[M]+ 378.13695 180.3
[M]- 378.13805 180.3
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

No patent data available for this compound.