CID 3010572

Chembl165468

Structural Information

Molecular Formula
C16H16N6S
SMILES
C1=CC(=CC=C1C2=CC3=C(S2)C=C(C=C3)N=C(N)N)N=C(N)N
InChI
InChI=1S/C16H16N6S/c17-15(18)21-11-4-1-9(2-5-11)13-7-10-3-6-12(22-16(19)20)8-14(10)23-13/h1-8H,(H4,17,18,21)(H4,19,20,22)
InChIKey
WHUPHGIOFRAWKI-UHFFFAOYSA-N
Compound name
2-[4-[6-(diaminomethylideneamino)-1-benzothiophen-2-yl]phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.11572 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12300 169.0
[M+Na]+ 347.10494 176.0
[M-H]- 323.10844 178.0
[M+NH4]+ 342.14954 185.0
[M+K]+ 363.07888 170.8
[M+H-H2O]+ 307.11298 160.5
[M+HCOO]- 369.11392 194.1
[M+CH3COO]- 383.12957 180.1
[M+Na-2H]- 345.09039 172.0
[M]+ 324.11517 166.7
[M]- 324.11627 166.7
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

No patent data available for this compound.