CID 26327

13907-61-4

Structural Information

Molecular Formula
C13H14Cl2N6O6
SMILES
C1=C(C=C(C=C1NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O)C(=O)O
InChI
InChI=1S/C13H14Cl2N6O6/c14-1-3-20(18-26)12(24)16-9-5-8(11(22)23)6-10(7-9)17-13(25)21(19-27)4-2-15/h5-7H,1-4H2,(H,16,24)(H,17,25)(H,22,23)
InChIKey
RRTCCTJFLQKSPL-UHFFFAOYSA-N
Compound name
3,5-bis[[2-chloroethyl(nitroso)carbamoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0352 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04248 187.8
[M+Na]+ 443.02442 192.5
[M+NH4]+ 438.06902 190.0
[M+K]+ 458.99836 190.7
[M-H]- 419.02792 188.3
[M+Na-2H]- 441.00987 190.0
[M]+ 420.03465 188.1
[M]- 420.03575 188.1
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.