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

literature stripe

Patent stripe

patents stripe