CID 3080436

Sr 45341 a

Structural Information

Molecular Formula
C16H24N4S
SMILES
CC1=CC(=C(C(=C1)C)C2=NN=C(S2)NCCCN(C)C)C
InChI
InChI=1S/C16H24N4S/c1-11-9-12(2)14(13(3)10-11)15-18-19-16(21-15)17-7-6-8-20(4)5/h9-10H,6-8H2,1-5H3,(H,17,19)
InChIKey
BUCLLOATCUPBCS-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

304.17218 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17946 172.9
[M+Na]+ 327.16140 181.2
[M-H]- 303.16490 179.1
[M+NH4]+ 322.20600 188.6
[M+K]+ 343.13534 176.9
[M+H-H2O]+ 287.16944 164.1
[M+HCOO]- 349.17038 192.2
[M+CH3COO]- 363.18603 214.6
[M+Na-2H]- 325.14685 171.9
[M]+ 304.17163 178.3
[M]- 304.17273 178.3
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