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 190.6
[M+Na]+ 443.02442 194.8
[M-H]- 419.02792 197.9
[M+NH4]+ 438.06902 201.8
[M+K]+ 458.99836 195.5
[M+H-H2O]+ 403.03246 183.3
[M+HCOO]- 465.03340 212.3
[M+CH3COO]- 479.04905 241.8
[M+Na-2H]- 441.00987 192.2
[M]+ 420.03465 199.0
[M]- 420.03575 199.0
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.