CID 3059955

77528-57-5

Structural Information

Molecular Formula
C9H14N2S
SMILES
CC1=NC2=C(S1)CCCC2CN
InChI
InChI=1S/C9H14N2S/c1-6-11-9-7(5-10)3-2-4-8(9)12-6/h7H,2-5,10H2,1H3
InChIKey
MUMCMYYMLIPEGV-UHFFFAOYSA-N
Compound name
(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

182.08777 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.095046 137.5
[M+Na]+ 205.076988 145.9
[M-H]- 181.080494 140.3
[M+NH4]+ 200.121593 159.6
[M+K]+ 221.050928 142.6
[M+H-H2O]+ 165.085030 131.9
[M+HCOO]- 227.085971 153.9
[M+CH3COO]- 241.101621 150.5
[M+Na-2H]- 203.062436 139.4
[M]+ 182.08722142 136.3
[M]- 182.08831858 136.3
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

patents stripe