CID 51910

Brn 2741589

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
CC1=CC=C(C=C1)NC(=O)OCC#CCSC#N
InChI
InChI=1S/C13H12N2O2S/c1-11-4-6-12(7-5-11)15-13(16)17-8-2-3-9-18-10-14/h4-7H,8-9H2,1H3,(H,15,16)
InChIKey
DCOGTCBPFWOKEJ-UHFFFAOYSA-N
Compound name
4-thiocyanatobut-2-ynyl N-(4-methylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.06195 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06923 172.6
[M+Na]+ 283.05117 180.2
[M+NH4]+ 278.09577 172.8
[M+K]+ 299.02511 168.9
[M-H]- 259.05467 162.3
[M+Na-2H]- 281.03662 171.3
[M]+ 260.06140 169.7
[M]- 260.06250 169.7
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.