CID 377276

Nsc658529

Structural Information

Molecular Formula
C15H11N3S
SMILES
CC1=C(C2=NC3=CC=CC=C3N2C4=C1CCS4)C#N
InChI
InChI=1S/C15H11N3S/c1-9-10-6-7-19-15(10)18-13-5-3-2-4-12(13)17-14(18)11(9)8-16/h2-5H,6-7H2,1H3
InChIKey
IQEJBQHGUPSFQP-UHFFFAOYSA-N
Compound name
7-methyl-3-thia-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

265.06738 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.07466 165.6
[M+Na]+ 288.05660 181.5
[M-H]- 264.06010 169.7
[M+NH4]+ 283.10120 185.6
[M+K]+ 304.03054 172.3
[M+H-H2O]+ 248.06464 153.2
[M+HCOO]- 310.06558 178.6
[M+CH3COO]- 324.08123 177.2
[M+Na-2H]- 286.04205 167.5
[M]+ 265.06683 165.5
[M]- 265.06793 165.5
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

No patent data available for this compound.