CID 656408

11c dasb

Structural Information

Molecular Formula
C16H17N3S
SMILES
CN([11CH3])CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N
InChI
InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3/i1-1
InChIKey
UVWLEPXXYOYDGR-BJUDXGSMSA-N
Compound name
3-amino-4-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

73
References

71
Patents

282.12576 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13304 173.1
[M+Na]+ 305.11498 182.6
[M-H]- 281.11848 179.8
[M+NH4]+ 300.15958 187.8
[M+K]+ 321.08892 177.2
[M+H-H2O]+ 265.12302 158.8
[M+HCOO]- 327.12396 189.5
[M+CH3COO]- 341.13961 218.2
[M+Na-2H]- 303.10043 173.5
[M]+ 282.12521 169.5
[M]- 282.12631 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe