CID 1747

B-428

Structural Information

Molecular Formula
C9H7IN2S
SMILES
C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I
InChI
InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)
InChIKey
YERQOXAYAFWFEJ-UHFFFAOYSA-N
Compound name
4-iodo-1-benzothiophene-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

95
Patents

301.93747 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.94475 149.3
[M+Na]+ 324.92669 152.2
[M-H]- 300.93019 147.3
[M+NH4]+ 319.97129 166.6
[M+K]+ 340.90063 153.6
[M+H-H2O]+ 284.93473 140.2
[M+HCOO]- 346.93567 165.8
[M+CH3COO]- 360.95132 158.7
[M+Na-2H]- 322.91214 141.0
[M]+ 301.93692 147.0
[M]- 301.93802 147.0
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