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]+ 207.095046 145.2
[M+Na]+ 229.076988 151.5
[M-H]- 205.080494 151.3
[M+NH4]+ 224.121593 165.4
[M+K]+ 245.050928 148.9
[M+H-H2O]+ 189.085030 137.8
[M+HCOO]- 251.085971 168.0
[M+CH3COO]- 265.101621 194.6
[M+Na-2H]- 227.062436 149.5
[M]+ 206.08722142 148.1
[M]- 206.08831858 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.