CID 459405

4-[(2-chloroacetyl)amino]-5-hydroxy-naphthalene-2,7-disulfonic acid

Structural Information

Molecular Formula
C12H10ClNO8S2
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCl)O)S(=O)(=O)O
InChI
InChI=1S/C12H10ClNO8S2/c13-5-11(16)14-9-3-7(23(17,18)19)1-6-2-8(24(20,21)22)4-10(15)12(6)9/h1-4,15H,5H2,(H,14,16)(H,17,18,19)(H,20,21,22)
InChIKey
PUPDISBRKNJGKV-UHFFFAOYSA-N
Compound name
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

394.95364 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.96092 175.3
[M+Na]+ 417.94286 182.9
[M-H]- 393.94636 175.8
[M+NH4]+ 412.98746 186.2
[M+K]+ 433.91680 177.3
[M+H-H2O]+ 377.95090 171.6
[M+HCOO]- 439.95184 178.2
[M+CH3COO]- 453.96749 207.7
[M+Na-2H]- 415.92831 181.2
[M]+ 394.95309 181.6
[M]- 394.95419 181.6
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

patents stripe