CID 854801

2-(3-methyl-1,3-benzothiazol-2(3h)-ylidene)malononitrile

Structural Information

Molecular Formula
C11H7N3S
SMILES
CN1C2=CC=CC=C2SC1=C(C#N)C#N
InChI
InChI=1S/C11H7N3S/c1-14-9-4-2-3-5-10(9)15-11(14)8(6-12)7-13/h2-5H,1H3
InChIKey
ZDVFTVDBIOHVSN-UHFFFAOYSA-N
Compound name
2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

213.03607 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04335 165.3
[M+Na]+ 236.02529 176.9
[M-H]- 212.02879 168.9
[M+NH4]+ 231.06989 179.2
[M+K]+ 251.99923 171.1
[M+H-H2O]+ 196.03333 150.0
[M+HCOO]- 258.03427 172.5
[M+CH3COO]- 272.04992 172.6
[M+Na-2H]- 234.01074 164.3
[M]+ 213.03552 157.8
[M]- 213.03662 157.8
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