CID 26645

(hydroxymethyl)carbamic acid 6-chloro-3,4-xylyl ester

Structural Information

Molecular Formula
C10H12ClNO3
SMILES
CC1=CC(=C(C=C1C)Cl)OC(=O)NCO
InChI
InChI=1S/C10H12ClNO3/c1-6-3-8(11)9(4-7(6)2)15-10(14)12-5-13/h3-4,13H,5H2,1-2H3,(H,12,14)
InChIKey
GVRRJRCKWLTTPL-UHFFFAOYSA-N
Compound name
(2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

229.05057 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05785 146.6
[M+Na]+ 252.03979 155.9
[M-H]- 228.04329 149.7
[M+NH4]+ 247.08439 165.3
[M+K]+ 268.01373 152.4
[M+H-H2O]+ 212.04783 142.0
[M+HCOO]- 274.04877 165.8
[M+CH3COO]- 288.06442 188.8
[M+Na-2H]- 250.02524 150.3
[M]+ 229.05002 150.3
[M]- 229.05112 150.3
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