CID 36309

Brn 2172034

Structural Information

Molecular Formula
C12H14ClN3O4
SMILES
CC1=CC(=CC(=C1C(=O)O)C)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H14ClN3O4/c1-7-5-9(6-8(2)10(7)11(17)18)14-12(19)16(15-20)4-3-13/h5-6H,3-4H2,1-2H3,(H,14,19)(H,17,18)
InChIKey
LHXROPALKCXVAZ-UHFFFAOYSA-N
Compound name
4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07458 164.9
[M+Na]+ 322.05652 172.2
[M-H]- 298.06002 170.4
[M+NH4]+ 317.10112 180.9
[M+K]+ 338.03046 170.6
[M+H-H2O]+ 282.06456 158.5
[M+HCOO]- 344.06550 187.0
[M+CH3COO]- 358.08115 212.4
[M+Na-2H]- 320.04197 166.7
[M]+ 299.06675 170.4
[M]- 299.06785 170.4
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.