CID 11515637

Fx7ef8axc3

Structural Information

Molecular Formula
C11H8N4OS
SMILES
C1=CC(=C2C=C(SC2=C1)C(=O)N=C(N)N)C#N
InChI
InChI=1S/C11H8N4OS/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14/h1-4H,(H4,13,14,15,16)
InChIKey
WGKIDCRTLNUROQ-UHFFFAOYSA-N
Compound name
4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

30
Patents

244.04189 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.049166 165.7
[M+Na]+ 267.031108 176.5
[M-H]- 243.034614 170.6
[M+NH4]+ 262.075713 183.6
[M+K]+ 283.005048 171.8
[M+H-H2O]+ 227.039150 152.5
[M+HCOO]- 289.040091 183.7
[M+CH3COO]- 303.055741 209.2
[M+Na-2H]- 265.016556 166.6
[M]+ 244.04134142 161.2
[M]- 244.04243858 161.2
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