CID 16787685

1-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane

Structural Information

Molecular Formula
C9H15N3S
SMILES
CC1=CSC(=N1)N2CCCNCC2
InChI
InChI=1S/C9H15N3S/c1-8-7-13-9(11-8)12-5-2-3-10-4-6-12/h7,10H,2-6H2,1H3
InChIKey
AOOHBXBPTPTBLB-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

197.09866 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.10594 142.7
[M+Na]+ 220.08788 147.6
[M-H]- 196.09138 144.8
[M+NH4]+ 215.13248 158.1
[M+K]+ 236.06182 148.0
[M+H-H2O]+ 180.09592 133.5
[M+HCOO]- 242.09686 154.3
[M+CH3COO]- 256.11251 152.8
[M+Na-2H]- 218.07333 142.3
[M]+ 197.09811 135.8
[M]- 197.09921 135.8
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