CID 512476

Isobutyl[?]

Structural Information

Molecular Formula
C16H18N4S
SMILES
CC(C)CN1CCN2C=NN=C2C3=C1C4=CC=CC=C4S3
InChI
InChI=1S/C16H18N4S/c1-11(2)9-19-7-8-20-10-17-18-16(20)15-14(19)12-5-3-4-6-13(12)21-15/h3-6,10-11H,7-9H2,1-2H3
InChIKey
DAVVNZBTMCJVHT-UHFFFAOYSA-N
Compound name
9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1252 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13248 169.7
[M+Na]+ 321.11442 180.7
[M-H]- 297.11792 173.8
[M+NH4]+ 316.15902 186.8
[M+K]+ 337.08836 178.1
[M+H-H2O]+ 281.12246 161.9
[M+HCOO]- 343.12340 182.2
[M+CH3COO]- 357.13905 180.7
[M+Na-2H]- 319.09987 170.4
[M]+ 298.12465 172.3
[M]- 298.12575 172.3
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.