CID 494171

Nsc202042

Structural Information

Molecular Formula
C13H16N2S
SMILES
CC1(C2CCC1(C3=C2SC(=C3C#N)N)C)C
InChI
InChI=1S/C13H16N2S/c1-12(2)8-4-5-13(12,3)9-7(6-14)11(15)16-10(8)9/h8H,4-5,15H2,1-3H3
InChIKey
LSVIKRNUXPGTHT-UHFFFAOYSA-N
Compound name
4-amino-7,10,10-trimethyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.10342 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11070 160.2
[M+Na]+ 255.09264 175.6
[M-H]- 231.09614 165.3
[M+NH4]+ 250.13724 188.3
[M+K]+ 271.06658 166.9
[M+H-H2O]+ 215.10068 152.0
[M+HCOO]- 277.10162 174.6
[M+CH3COO]- 291.11727 172.9
[M+Na-2H]- 253.07809 161.3
[M]+ 232.10287 159.4
[M]- 232.10397 159.4
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

No patent data available for this compound.