CID 28394678

N-(3-isothiocyanatopropyl)-n-methylaniline

Structural Information

Molecular Formula
C11H14N2S
SMILES
CN(CCCN=C=S)C1=CC=CC=C1
InChI
InChI=1S/C11H14N2S/c1-13(9-5-8-12-10-14)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
YNXCEEIXYZPQGC-UHFFFAOYSA-N
Compound name
N-(3-isothiocyanatopropyl)-N-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.08777 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.09505 145.2
[M+Na]+ 229.07699 151.5
[M-H]- 205.08049 151.3
[M+NH4]+ 224.12159 165.4
[M+K]+ 245.05093 148.9
[M+H-H2O]+ 189.08503 137.8
[M+HCOO]- 251.08597 168.0
[M+CH3COO]- 265.10162 194.6
[M+Na-2H]- 227.06244 149.5
[M]+ 206.08722 148.1
[M]- 206.08832 148.1
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.