CID 135906654

12h-1,2,4-triazolo(4',3':1,6)pyridazino(4,5-b)(1,4)benzothiazine, 3-((dibutylamino)methyl)-

Structural Information

Molecular Formula
C20H26N6S
SMILES
CCCCN(CCCC)CC1=NN=C2N1N=CC3=C2NC4=CC=CC=C4S3
InChI
InChI=1S/C20H26N6S/c1-3-5-11-25(12-6-4-2)14-18-23-24-20-19-17(13-21-26(18)20)27-16-10-8-7-9-15(16)22-19/h7-10,13,22H,3-6,11-12,14H2,1-2H3
InChIKey
RISUIZKLBMYXDA-UHFFFAOYSA-N
Compound name
N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.19397 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20125 189.6
[M+Na]+ 405.18319 198.5
[M-H]- 381.18669 189.0
[M+NH4]+ 400.22779 200.2
[M+K]+ 421.15713 191.0
[M+H-H2O]+ 365.19123 179.7
[M+HCOO]- 427.19217 199.3
[M+CH3COO]- 441.20782 197.5
[M+Na-2H]- 403.16864 193.4
[M]+ 382.19342 195.2
[M]- 382.19452 195.2
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.