CID 4530340

N-(1,3-benzothiazol-2-yl)-2-cyanoacetamide

Structural Information

Molecular Formula
C10H7N3OS
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)CC#N
InChI
InChI=1S/C10H7N3OS/c11-6-5-9(14)13-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5H2,(H,12,13,14)
InChIKey
ISWVTKOHDNMTOI-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

217.03099 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.03827 152.6
[M+Na]+ 240.02021 164.5
[M-H]- 216.02371 155.9
[M+NH4]+ 235.06481 170.9
[M+K]+ 255.99415 159.7
[M+H-H2O]+ 200.02825 139.4
[M+HCOO]- 262.02919 169.0
[M+CH3COO]- 276.04484 164.2
[M+Na-2H]- 238.00566 156.4
[M]+ 217.03044 150.8
[M]- 217.03154 150.8
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