CID 3049242

Brn 2167253

Structural Information

Molecular Formula
C12H14ClN3O4
SMILES
CC1=C(C=C(C=C1)C(=O)OC)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H14ClN3O4/c1-8-3-4-9(11(17)20-2)7-10(8)14-12(18)16(15-19)6-5-13/h3-4,7H,5-6H2,1-2H3,(H,14,18)
InChIKey
GRDPPVXBHIKZCH-UHFFFAOYSA-N
Compound name
methyl 3-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07458 165.1
[M+Na]+ 322.05652 172.0
[M-H]- 298.06002 171.7
[M+NH4]+ 317.10112 181.6
[M+K]+ 338.03046 171.2
[M+H-H2O]+ 282.06456 158.2
[M+HCOO]- 344.06550 188.8
[M+CH3COO]- 358.08115 212.9
[M+Na-2H]- 320.04197 168.1
[M]+ 299.06675 172.0
[M]- 299.06785 172.0
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.