CID 2049589

436151-85-8

Structural Information

Molecular Formula
C10H7N3S
SMILES
C1=CC(=CC=C1C#N)C2=CSC(=N2)N
InChI
InChI=1S/C10H7N3S/c11-5-7-1-3-8(4-2-7)9-6-14-10(12)13-9/h1-4,6H,(H2,12,13)
InChIKey
KKMZKOIZTSRIEM-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

201.03607 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04335 148.3
[M+Na]+ 224.02529 160.4
[M-H]- 200.02879 153.3
[M+NH4]+ 219.06989 166.2
[M+K]+ 239.99923 155.2
[M+H-H2O]+ 184.03333 134.8
[M+HCOO]- 246.03427 165.0
[M+CH3COO]- 260.04992 160.2
[M+Na-2H]- 222.01074 150.1
[M]+ 201.03552 143.5
[M]- 201.03662 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe